4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile

C12H6ClN5O — CID 136908803

IUPAC4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C#N
InChIInChI=1S/C12H6ClN5O/c13-10-11(16-6-17-12(10)19)18-9-2-1-7(4-14)8(3-9)5-15/h1-3,6H,(H2,16,17,18,19)
InChIKeyOILPSXHCCZUYGU-UHFFFAOYSA-N
MW271.67 g/mol
LogP1.91
Rot. Bonds2

About 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile

4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile (PubChem CID 136908803) has the molecular formula C12H6ClN5O and a molecular weight of 271.67 g/mol. Its IUPAC name is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
PubChem CID136908803
Molecular FormulaC12H6ClN5O
Molecular Weight271.67 g/mol
Exact Mass271.03
IUPAC Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C#N
InChIInChI=1S/C12H6ClN5O/c13-10-11(16-6-17-12(10)19)18-9-2-1-7(4-14)8(3-9)5-15/h1-3,6H,(H2,16,17,18,19)
InChIKeyOILPSXHCCZUYGU-UHFFFAOYSA-N
XLogP1.91
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 136971361
5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
CID 136971055
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
CID 136970486
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
CID 136989796
5-chloro-4-(thiophen-3-ylamino)-1H-pyrimidin-6-one
CID 136971394
4-[(2-amino-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107795021
5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one
CID 136972081
4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one
CID 136890189

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile (CID 136908803) is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C#N.
What is the InChIKey of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is OILPSXHCCZUYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5O/c13-10-11(16-6-17-12(10)19)18-9-2-1-7(4-14)8(3-9)5-15/h1-3,6H,(H2,16,17,18,19).
What are the key properties of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile?
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 271.67 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 136908803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).