azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone

C20H26N4O — CID 109369163

IUPACazepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone
SMILESCc1nc(NC(C)c2ccccc2)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H26N4O/c1-15(17-10-6-5-7-11-17)21-19-14-18(22-16(2)23-19)20(25)24-12-8-3-4-9-13-24/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKeyQIWPUYKUEJJBGV-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.97
Rot. Bonds4

About azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone

azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone (PubChem CID 109369163) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone
PubChem CID109369163
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Nameazepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone
SMILESCc1nc(NC(C)c2ccccc2)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H26N4O/c1-15(17-10-6-5-7-11-17)21-19-14-18(22-16(2)23-19)20(25)24-12-8-3-4-9-13-24/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKeyQIWPUYKUEJJBGV-UHFFFAOYSA-N
XLogP3.97
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-6-(propan-2-ylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109360380
[6-[[(2R)-butan-2-yl]amino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 97458122
2-methyl-N-phenyl-6-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109369164
[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362973
azepan-1-yl-[2-methyl-6-(2-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 112847805
1-[4-[6-(1-phenylethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109345995
1-[4-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871168
[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109362356
N-(4-fluorophenyl)-2-methyl-6-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109369187
6-N-cycloheptyl-2-methyl-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112872077
[2-(1-phenylethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249920
azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847774

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone (CID 109369163) is azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone is Cc1nc(NC(C)c2ccccc2)cc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone?
The InChIKey is QIWPUYKUEJJBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15(17-10-6-5-7-11-17)21-19-14-18(22-16(2)23-19)20(25)24-12-8-3-4-9-13-24/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23).
What are the key properties of azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone?
azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone has a molecular weight of 338.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109369163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).