1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C17H27N5O — CID 112914873

IUPAC1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C17H27N5O/c1-14-13-16(21-11-9-20(10-12-21)15(2)23)19-17(18-14)22-7-5-3-4-6-8-22/h13H,3-12H2,1-2H3
InChIKeyRFUGCIVSQWWYRF-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.83
Rot. Bonds2

About 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112914873) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112914873
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C17H27N5O/c1-14-13-16(21-11-9-20(10-12-21)15(2)23)19-17(18-14)22-7-5-3-4-6-8-22/h13H,3-12H2,1-2H3
InChIKeyRFUGCIVSQWWYRF-UHFFFAOYSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 70713868
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
1-[4-[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914844
2-ethyl-1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 70702951
(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 18566524
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
3,3,3-trifluoro-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122339575
1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 4974832
4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclohexan-1-one
CID 122333101
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 56700437

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112914873) is 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)nc(N3CCCCCC3)n2)CC1.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is RFUGCIVSQWWYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-14-13-16(21-11-9-20(10-12-21)15(2)23)19-17(18-14)22-7-5-3-4-6-8-22/h13H,3-12H2,1-2H3.
What are the key properties of 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 317.44 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112914873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).