2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide

C8H7ClN4O — CID 130550806

IUPAC2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide
SMILESCC(C#N)NC(=O)c1cnc(Cl)nc1
InChIInChI=1S/C8H7ClN4O/c1-5(2-10)13-7(14)6-3-11-8(9)12-4-6/h3-5H,1H3,(H,13,14)
InChIKeyKRAPWAIBAAPKLQ-UHFFFAOYSA-N
MW210.62 g/mol
LogP0.77
Rot. Bonds2

About 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide

2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide (PubChem CID 130550806) has the molecular formula C8H7ClN4O and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide
PubChem CID130550806
Molecular FormulaC8H7ClN4O
Molecular Weight210.62 g/mol
Exact Mass210.03
IUPAC Name2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide
SMILESCC(C#N)NC(=O)c1cnc(Cl)nc1
InChIInChI=1S/C8H7ClN4O/c1-5(2-10)13-7(14)6-3-11-8(9)12-4-6/h3-5H,1H3,(H,13,14)
InChIKeyKRAPWAIBAAPKLQ-UHFFFAOYSA-N
XLogP0.77
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide (CID 130550806) is 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide is CC(C#N)NC(=O)c1cnc(Cl)nc1.
What is the InChIKey of 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide?
The InChIKey is KRAPWAIBAAPKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O/c1-5(2-10)13-7(14)6-3-11-8(9)12-4-6/h3-5H,1H3,(H,13,14).
What are the key properties of 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide?
2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide has a molecular weight of 210.62 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanoethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 130550806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).