2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile

C6H5ClN4O — CID 114582468

IUPAC2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C6H5ClN4O/c7-5-4(9)6(12)11(2-1-8)3-10-5/h3H,2,9H2
InChIKeyDSKZJORFVNRUPC-UHFFFAOYSA-N
MW184.59 g/mol
LogP0.00
Rot. Bonds1

About 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile

2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile (PubChem CID 114582468) has the molecular formula C6H5ClN4O and a molecular weight of 184.59 g/mol. Its IUPAC name is 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile
PubChem CID114582468
Molecular FormulaC6H5ClN4O
Molecular Weight184.59 g/mol
Exact Mass184.02
IUPAC Name2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C6H5ClN4O/c7-5-4(9)6(12)11(2-1-8)3-10-5/h3H,2,9H2
InChIKeyDSKZJORFVNRUPC-UHFFFAOYSA-N
XLogP0.00
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.59
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethanenitrile, 2-(4-amino-1,6-dihydro-6-oxo-5-pyrimidinyl)amino-
CID 137197395
5-Amino-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582482
5-Amino-6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582494
5-Amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582648
5-Amino-6-chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582744
5-Amino-6-chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582822
5-Amino-6-chloro-3-methylpyrimidin-4(3H)-one
CID 12350064
5,6-Diamino-3-propylpyrimidin-4(3H)-one
CID 67076582
5-Amino-6-chloro-3-(2,3-dichloroprop-2-enyl)pyrimidin-4-one
CID 104939632
5-Amino-6-chloro-3-prop-2-enylpyrimidin-4-one
CID 114582469
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-methylacetamide
CID 114582480
5-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile
CID 114582487

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile (CID 114582468) is 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile is N#CCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is DSKZJORFVNRUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4O/c7-5-4(9)6(12)11(2-1-8)3-10-5/h3H,2,9H2.
What are the key properties of 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile?
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 184.59 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 114582468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).