N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide

C16H18ClN5O — CID 53164742

IUPACN-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide
SMILESO=C(Nc1cnc(N2CCCCCC2)nc1)c1ccc(Cl)nc1
InChIInChI=1S/C16H18ClN5O/c17-14-6-5-12(9-18-14)15(23)21-13-10-19-16(20-11-13)22-7-3-1-2-4-8-22/h5-6,9-11H,1-4,7-8H2,(H,21,23)
InChIKeyCIHTURCXAWNDNW-UHFFFAOYSA-N
MW331.81 g/mol
LogP3.16
Rot. Bonds3

About N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide

N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide (PubChem CID 53164742) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide
PubChem CID53164742
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC NameN-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide
SMILESO=C(Nc1cnc(N2CCCCCC2)nc1)c1ccc(Cl)nc1
InChIInChI=1S/C16H18ClN5O/c17-14-6-5-12(9-18-14)15(23)21-13-10-19-16(20-11-13)22-7-3-1-2-4-8-22/h5-6,9-11H,1-4,7-8H2,(H,21,23)
InChIKeyCIHTURCXAWNDNW-UHFFFAOYSA-N
XLogP3.16
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
6-chloro-N-(2-chloropyrimidin-5-yl)pyridine-3-carboxamide
CID 10125350
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyridine-4-carboxamide
CID 71789978
N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
CID 109265010
3,4-difluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53164633
4-phenoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298612
6-cyclopentyloxy-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyridine-3-carboxamide
CID 122298313
5-chloro-N-(2-piperidin-1-ylpyrimidin-5-yl)thiophene-2-carboxamide
CID 53164697
N-(2-piperidin-1-ylpyrimidin-5-yl)-4-(trifluoromethoxy)benzamide
CID 122298622
3-fluoro-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53014760
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108537

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide (CID 53164742) is N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide is O=C(Nc1cnc(N2CCCCCC2)nc1)c1ccc(Cl)nc1.
What is the InChIKey of N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide?
The InChIKey is CIHTURCXAWNDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c17-14-6-5-12(9-18-14)15(23)21-13-10-19-16(20-11-13)22-7-3-1-2-4-8-22/h5-6,9-11H,1-4,7-8H2,(H,21,23).
What are the key properties of N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide?
N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide has a molecular weight of 331.81 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 53164742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).