KN1022

CAT: 0127-BUP11652-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11652-04Size:50 mg

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CAS Number

205255-11-4

Purity

=98%

Smiles

O(C)C1=CC=2C(=NC=NC2C=C1OC)N3CCN(C(NC4=CC=C(N(=O)=O)C=C4)=O)CC3

Chemical Information

4-(6,7-dimethoxy-4-quinazolinyl)-N-(4-nitrophenyl)-1-piperazinecarboxamide

CAS Number	205255-11-4
PubChem CID	9911005
IUPAC Name	4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
Molecular Formula	C21H22N6O5
Molecular Weight	438.4
XLogP	2.4
Topological Polar Surface Area	126
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	647

SMILES

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])OC

InChI

InChI=1S/C21H22N6O5/c1-31-18-11-16-17(12-19(18)32-2)22-13-23-20(16)25-7-9-26(10-8-25)21(28)24-14-3-5-15(6-4-14)27(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)

InChIKey

ZIFCMJKHIXABHJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 205255-11-4

CID: 9911005

Formula: C21H22N6O5

MW: 438.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	438.4
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	438.16516782
Monoisotopic Mass	438.16516782
Topological Polar Surface Area	126 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	647
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T60110-01	KN1022

KN1022

Chemical Information

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