6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide

C20H26N4O — CID 109355509

IUPAC6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)c1ccccc1NC(=O)c1cc(N2CCCCCC2)ncn1
InChIInChI=1S/C20H26N4O/c1-15(2)16-9-5-6-10-17(16)23-20(25)18-13-19(22-14-21-18)24-11-7-3-4-8-12-24/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,23,25)
InChIKeyYHCPAZPODINWFE-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.23
Rot. Bonds4

About 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide

6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109355509) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109355509
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)c1ccccc1NC(=O)c1cc(N2CCCCCC2)ncn1
InChIInChI=1S/C20H26N4O/c1-15(2)16-9-5-6-10-17(16)23-20(25)18-13-19(22-14-21-18)24-11-7-3-4-8-12-24/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,23,25)
InChIKeyYHCPAZPODINWFE-UHFFFAOYSA-N
XLogP4.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyridine-2-carboxamide
CID 84573739
N-(2-phenylphenyl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91628590
N-(3-acetylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628628
N-(2-chlorophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345639
6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109355558
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612
N-(3-bromophenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628640
6-(4-ethylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109345330
6-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109345059
5-(4-formylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 109278953
N-(2-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342253
4-(4-formylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109208933

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide (CID 109355509) is 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide is CC(C)c1ccccc1NC(=O)c1cc(N2CCCCCC2)ncn1.
What is the InChIKey of 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is YHCPAZPODINWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15(2)16-9-5-6-10-17(16)23-20(25)18-13-19(22-14-21-18)24-11-7-3-4-8-12-24/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,23,25).
What are the key properties of 6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 4.23, 4 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-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109355509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).