2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide

C11H13ClN4O — CID 114219742

IUPAC2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide
SMILESCCCN(CC#N)C(=O)c1cc(C)nc(Cl)n1
InChIInChI=1S/C11H13ClN4O/c1-3-5-16(6-4-13)10(17)9-7-8(2)14-11(12)15-9/h7H,3,5-6H2,1-2H3
InChIKeyRHCAUZMRLFEWHH-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.81
Rot. Bonds4

About 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide

2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide (PubChem CID 114219742) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide
PubChem CID114219742
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide
SMILESCCCN(CC#N)C(=O)c1cc(C)nc(Cl)n1
InChIInChI=1S/C11H13ClN4O/c1-3-5-16(6-4-13)10(17)9-7-8(2)14-11(12)15-9/h7H,3,5-6H2,1-2H3
InChIKeyRHCAUZMRLFEWHH-UHFFFAOYSA-N
XLogP1.81
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Chloropyrimidine-4,6-dicarboxamide
CID 250943
2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide
CID 2909654
2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-N,N-diethyl-propionamide
CID 3130268
2-[Cyano-(4,6-dimethyl-pyrimidin-2-yl)-amino]-N,N-diethyl-acetamide
CID 1903179
2-chloro-N,6-dimethylpyrimidine-4-carboxamide
CID 88855458
N-(3-ethoxypropyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 71688584
N-(3-ethoxypropyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 71688607
2-Chloro-6-methyl-pyrimidine-4-carboxylic acid amide
CID 12355083
N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 50976603
4-[(2,2-Diallyl-1-pyrrolidinyl)carbonyl]-2,6-dimethylpyrimidine
CID 56759311
2-(diethylamino)-N-(2-hydroxyethyl)-6-methylpyrimidine-4-carboxamide
CID 60182005
2-(dimethylamino)-6-methyl-N-(propan-2-yl)pyrimidine-4-carboxamide
CID 60182045

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide (CID 114219742) is 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide is CCCN(CC#N)C(=O)c1cc(C)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide?
The InChIKey is RHCAUZMRLFEWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-3-5-16(6-4-13)10(17)9-7-8(2)14-11(12)15-9/h7H,3,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide?
2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide has a molecular weight of 252.70 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide is sourced from PubChem (CID 114219742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).