[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone

C17H26N4O — CID 109363677

IUPAC[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C(=O)N2CCCCC2)cc(N2CCCCCC2)n1
InChIInChI=1S/C17H26N4O/c1-14-18-15(17(22)21-11-7-4-8-12-21)13-16(19-14)20-9-5-2-3-6-10-20/h13H,2-12H2,1H3
InChIKeyRLGCEZQWERVTNZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.79
Rot. Bonds2

About [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone

[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 109363677) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID109363677
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C(=O)N2CCCCC2)cc(N2CCCCCC2)n1
InChIInChI=1S/C17H26N4O/c1-14-18-15(17(22)21-11-7-4-8-12-21)13-16(19-14)20-9-5-2-3-6-10-20/h13H,2-12H2,1H3
InChIKeyRLGCEZQWERVTNZ-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109367746
[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538862
[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 75538812
(4-methylpiperidin-1-yl)-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109362694
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656
[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 97458115
[2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363662
[6-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363660
[6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362934
[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364088
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109363495
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365513

Frequently Asked Questions

What is the IUPAC name of [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone (CID 109363677) is [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone is Cc1nc(C(=O)N2CCCCC2)cc(N2CCCCCC2)n1.
What is the InChIKey of [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is RLGCEZQWERVTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-14-18-15(17(22)21-11-7-4-8-12-21)13-16(19-14)20-9-5-2-3-6-10-20/h13H,2-12H2,1H3.
What are the key properties of [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone?
[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 302.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109363677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).