[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone

C21H26N4O2 — CID 112853497

IUPAC[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(N2CCCCCC2)nc(-c2ccccc2)n1)N1CCOCC1
InChIInChI=1S/C21H26N4O2/c26-21(25-12-14-27-15-13-25)18-16-19(24-10-6-1-2-7-11-24)23-20(22-18)17-8-4-3-5-9-17/h3-5,8-9,16H,1-2,6-7,10-15H2
InChIKeyBLXJCWCPSPMRAX-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.00
Rot. Bonds3

About [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone

[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone (PubChem CID 112853497) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
PubChem CID112853497
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(N2CCCCCC2)nc(-c2ccccc2)n1)N1CCOCC1
InChIInChI=1S/C21H26N4O2/c26-21(25-12-14-27-15-13-25)18-16-19(24-10-6-1-2-7-11-24)23-20(22-18)17-8-4-3-5-9-17/h3-5,8-9,16H,1-2,6-7,10-15H2
InChIKeyBLXJCWCPSPMRAX-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 112852618
6-morpholin-4-yl-2-phenyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 112851592
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852741
6-morpholin-4-yl-2-pyridin-4-ylpyrimidine-4-carboxylic acid
CID 82170295
[6-(2,3-dihydroindol-1-yl)-2-phenylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 112852970
[6-(2-ethylpiperidin-1-yl)-2-phenylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 112852964
[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112852347
morpholin-4-yl-[2-phenyl-6-(propylamino)pyrimidin-4-yl]methanone
CID 112851244
(4-ethylpiperazin-1-yl)-[6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-yl]methanone
CID 112853850
2-(4-aminophenyl)-6-morpholin-4-ylpyrimidine-4-carboxylic acid
CID 143633269
[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853499
N-(3,5-dimethylphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-4-carboxamide
CID 112853445

Frequently Asked Questions

What is the IUPAC name of [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone (CID 112853497) is [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone is O=C(c1cc(N2CCCCCC2)nc(-c2ccccc2)n1)N1CCOCC1.
What is the InChIKey of [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is BLXJCWCPSPMRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-21(25-12-14-27-15-13-25)18-16-19(24-10-6-1-2-7-11-24)23-20(22-18)17-8-4-3-5-9-17/h3-5,8-9,16H,1-2,6-7,10-15H2.
What are the key properties of [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone?
[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 366.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 112853497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).