Pelrinone

CAT: 1596-AR-P29638-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-P29638-05Size:150

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CAS Number

94386-65-9

Synonyms

1,6-Dihydro-2-methyl-6-oxo-4-[ (3-pyridinylmethyl) amino]-5-pyrimidinecarbonitrile

Molecular Formula

C12H11N5O

API Name

Pelrinone

Chemical Information

Pelrinone

Pelrinone is a small molecule drug. Pelrinone has a monoisotopic molecular weight of 241.1 Da.

CAS Number	94386-65-9
PubChem CID	135413516
IUPAC Name	2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
Molecular Formula	C12H11N5O
Molecular Weight	241.25
XLogP	0.4
Topological Polar Surface Area	90.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	456

SMILES

CC1=NC(=C(C(=O)N1)C#N)NCC2=CN=CC=C2

InChI

InChI=1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)

InChIKey

NZXHFDXOCVIYLO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 94386-65-9

CID: 135413516

Formula: C12H11N5O

MW: 241.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	241.25
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	241.09635999
Monoisotopic Mass	241.09635999
Topological Polar Surface Area	90.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	456
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