[2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone

C18H28N4O — CID 109312558

IUPAC[2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C18H28N4O/c1-2-15-9-5-8-14-22(15)17(23)16-10-11-19-18(20-16)21-12-6-3-4-7-13-21/h10-11,15H,2-9,12-14H2,1H3
InChIKeyFCWSBALVBRGFCZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.26
Rot. Bonds3

About [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone

[2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 109312558) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID109312558
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C18H28N4O/c1-2-15-9-5-8-14-22(15)17(23)16-10-11-19-18(20-16)21-12-6-3-4-7-13-21/h10-11,15H,2-9,12-14H2,1H3
InChIKeyFCWSBALVBRGFCZ-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(2-ethylpiperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109310228
(2-ethylpiperidin-1-yl)-[4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]methanone
CID 109216338
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
6-(2-ethylazepane-1-carbonyl)-2-methylpyridine-3-carboxylic acid
CID 104691187
2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553615
(2-ethylpiperidin-1-yl)-[2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-pyridinyl]methanone
CID 109174674
(2-ethylpiperidin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109311738
(2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 136542543
1-(2-pyrrolidin-1-ylpyrimidin-4-yl)propan-1-one
CID 174680127
[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109312617
(2-ethylpiperidin-1-yl)-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
CID 45167683
(2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone
CID 109310948

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone (CID 109312558) is [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1ccnc(N2CCCCCC2)n1.
What is the InChIKey of [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is FCWSBALVBRGFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-15-9-5-8-14-22(15)17(23)16-10-11-19-18(20-16)21-12-6-3-4-7-13-21/h10-11,15H,2-9,12-14H2,1H3.
What are the key properties of [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
[2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 316.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 109312558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).