azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone

C17H19ClN4O — CID 109264876

IUPACazepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(Nc2ccccc2Cl)nc1)N1CCCCCC1
InChIInChI=1S/C17H19ClN4O/c18-14-7-3-4-8-15(14)21-17-19-11-13(12-20-17)16(23)22-9-5-1-2-6-10-22/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,20,21)
InChIKeyUXNCFFWHXHRVTC-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.89
Rot. Bonds3

About azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone

azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone (PubChem CID 109264876) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone
PubChem CID109264876
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Nameazepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(Nc2ccccc2Cl)nc1)N1CCCCCC1
InChIInChI=1S/C17H19ClN4O/c18-14-7-3-4-8-15(14)21-17-19-11-13(12-20-17)16(23)22-9-5-1-2-6-10-22/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,20,21)
InChIKeyUXNCFFWHXHRVTC-UHFFFAOYSA-N
XLogP3.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
CID 109264943
[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259719
[5-(2-chloroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181885
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone (CID 109264876) is azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone is O=C(c1cnc(Nc2ccccc2Cl)nc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone?
The InChIKey is UXNCFFWHXHRVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-14-7-3-4-8-15(14)21-17-19-11-13(12-20-17)16(23)22-9-5-1-2-6-10-22/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,20,21).
What are the key properties of azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone?
azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone has a molecular weight of 330.82 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109264876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).