Hepcidin antagonist-1

CAT: 0127-BUP02251-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02251-01Size:5 mg

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CAS Number

338965-09-6

Purity

=98%

Smiles

NC1=NC(=NC(N)=C1CC1=C(Cl)C=C(Cl)C=C1)C1=NC=CC=C1

Chemical Information

5-(2,4-Dichlorobenzyl)-2-(2-pyridinyl)-4,6-pyrimidinediamine

CAS Number	338965-09-6
PubChem CID	3379829
IUPAC Name	5-[(2,4-dichlorophenyl)methyl]-2-pyridin-2-ylpyrimidine-4,6-diamine
Molecular Formula	C16H13Cl2N5
Molecular Weight	346.2
XLogP	3.3
Topological Polar Surface Area	90.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	373

SMILES

C1=CC=NC(=C1)C2=NC(=C(C(=N2)N)CC3=C(C=C(C=C3)Cl)Cl)N

InChI

InChI=1S/C16H13Cl2N5/c17-10-5-4-9(12(18)8-10)7-11-14(19)22-16(23-15(11)20)13-3-1-2-6-21-13/h1-6,8H,7H2,(H4,19,20,22,23)

InChIKey

LUGXKWLXOYRDIS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 338965-09-6

CID: 3379829

Formula: C16H13Cl2N5

MW: 346.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.2
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	345.0548008
Monoisotopic Mass	345.0548008
Topological Polar Surface Area	90.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	373
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