2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide

C17H18Cl2N4O — CID 109313267

IUPAC2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H18Cl2N4O/c18-13-6-5-12(11-14(13)19)21-16(24)15-7-8-20-17(22-15)23-9-3-1-2-4-10-23/h5-8,11H,1-4,9-10H2,(H,21,24)
InChIKeyGDUGFQMZYQKAIS-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.42
Rot. Bonds3

About 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide

2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide (PubChem CID 109313267) has the molecular formula C17H18Cl2N4O and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
PubChem CID109313267
Molecular FormulaC17H18Cl2N4O
Molecular Weight365.26 g/mol
Exact Mass364.09
IUPAC Name2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H18Cl2N4O/c18-13-6-5-12(11-14(13)19)21-16(24)15-7-8-20-17(22-15)23-9-3-1-2-4-10-23/h5-8,11H,1-4,9-10H2,(H,21,24)
InChIKeyGDUGFQMZYQKAIS-UHFFFAOYSA-N
XLogP4.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109313208
2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109313205
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109297598
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334378
2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109313282
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
N-(3,4-dichlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 47255119
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297617
N-(3,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109299118
N-(4-acetamidophenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312710

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide (CID 109313267) is 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1ccnc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide?
The InChIKey is GDUGFQMZYQKAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O/c18-13-6-5-12(11-14(13)19)21-16(24)15-7-8-20-17(22-15)23-9-3-1-2-4-10-23/h5-8,11H,1-4,9-10H2,(H,21,24).
What are the key properties of 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide has a molecular weight of 365.26 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109313267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).