3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile

C7H5ClN4 — CID 169483279

IUPAC3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1cnc(N)nc1Cl
InChIInChI=1S/C7H5ClN4/c8-6-5(2-1-3-9)4-11-7(10)12-6/h1-2,4H,(H2,10,11,12)
InChIKeyNYVVTQBMUSSSQR-UHFFFAOYSA-N
MW180.60 g/mol
LogP1.25
Rot. Bonds1

About 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile

3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile (PubChem CID 169483279) has the molecular formula C7H5ClN4 and a molecular weight of 180.60 g/mol. Its IUPAC name is 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile
PubChem CID169483279
Molecular FormulaC7H5ClN4
Molecular Weight180.60 g/mol
Exact Mass180.02
IUPAC Name3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1cnc(N)nc1Cl
InChIInChI=1S/C7H5ClN4/c8-6-5(2-1-3-9)4-11-7(10)12-6/h1-2,4H,(H2,10,11,12)
InChIKeyNYVVTQBMUSSSQR-UHFFFAOYSA-N
XLogP1.25
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.60
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile 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

3-(5-amino-6-chloro-3-pyridinyl)prop-2-enenitrile
CID 169483151
3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enenitrile
CID 169483562
N-[3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enyl]acetamide
CID 169465228
3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile
CID 169484375
3-(5-chloropyrimidin-2-yl)prop-2-enenitrile
CID 169484343
3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)prop-2-enenitrile
CID 169483640
(Z)-3-(2-chlorophenyl)prop-2-enenitrile
CID 11205957
4-chloro-5-ethylpyrimidin-2-amine
CID 24903854
3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
CID 169483962
(E)-3-(2-chlorophenyl)prop-2-enenitrile;hydron
CID 174388548
methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate
CID 91427582
4-chloro-5-phenylpyrimidin-2-amine
CID 89417218

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile (CID 169483279) is 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile is N#CC=Cc1cnc(N)nc1Cl.
What is the InChIKey of 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile?
The InChIKey is NYVVTQBMUSSSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4/c8-6-5(2-1-3-9)4-11-7(10)12-6/h1-2,4H,(H2,10,11,12).
What are the key properties of 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile?
3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile has a molecular weight of 180.60 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169483279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).