6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide

C19H23ClN4O — CID 112847704

IUPAC6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCCCCC2)n1
InChIInChI=1S/C19H23ClN4O/c1-13-7-8-15(11-16(13)20)23-19(25)17-12-18(22-14(2)21-17)24-9-5-3-4-6-10-24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,23,25)
InChIKeyXATYPOKWLCVKLG-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.38
Rot. Bonds3

About 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide

6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112847704) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112847704
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCCCCC2)n1
InChIInChI=1S/C19H23ClN4O/c1-13-7-8-15(11-16(13)20)23-19(25)17-12-18(22-14(2)21-17)24-9-5-3-4-6-10-24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,23,25)
InChIKeyXATYPOKWLCVKLG-UHFFFAOYSA-N
XLogP4.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362806
N-(3-chloro-4-fluorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362807
6-(azepan-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112847676
2-methyl-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363513
N-(4-acetamidophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362830
2-methyl-6-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109362838
N-(3,4-dichlorophenyl)-2-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109365492
N-(3,4-dimethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109366926
N-(4-cyanophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362875
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334378
2-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109363576
N-(3-chloro-2-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362803

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112847704) is 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is XATYPOKWLCVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-13-7-8-15(11-16(13)20)23-19(25)17-12-18(22-14(2)21-17)24-9-5-3-4-6-10-24/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,23,25).
What are the key properties of 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 358.87 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112847704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).