1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane

C18H30N4 — CID 112925859

IUPAC1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane
SMILESCCC1CCCCN1c1cc(C)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H30N4/c1-3-16-10-6-9-13-22(16)17-14-15(2)19-18(20-17)21-11-7-4-5-8-12-21/h14,16H,3-13H2,1-2H3
InChIKeyFTSQPLSQMKRLCQ-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.93
Rot. Bonds3

About 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane

1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane (PubChem CID 112925859) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane
PubChem CID112925859
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane
SMILESCCC1CCCCN1c1cc(C)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H30N4/c1-3-16-10-6-9-13-22(16)17-14-15(2)19-18(20-17)21-11-7-4-5-8-12-21/h14,16H,3-13H2,1-2H3
InChIKeyFTSQPLSQMKRLCQ-UHFFFAOYSA-N
XLogP3.93
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethylpiperidin-1-yl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 112914013
4-(2-ethylazepan-1-yl)-N,6-dimethylpyrimidin-2-amine
CID 113442061
4,6-bis(2-ethylpiperidin-1-yl)-2-methylpyrimidine
CID 112876455
2-[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112920326
ethyl 4-[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923280
N-ethyl-4-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidin-2-amine
CID 80798660
N-cyclohexyl-6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-amine
CID 112869044
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
4-(2-ethylpyrrolidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80798778
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
N-(3,5-dichlorophenyl)-4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-amine
CID 112925937
6-(2-ethylpiperidin-1-yl)-2-methyl-N-propan-2-ylpyrimidin-4-amine
CID 112867342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane?
The IUPAC name of 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane (CID 112925859) is 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane.
What is the SMILES notation for 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane?
The canonical SMILES for 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane is CCC1CCCCN1c1cc(C)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane?
The InChIKey is FTSQPLSQMKRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-3-16-10-6-9-13-22(16)17-14-15(2)19-18(20-17)21-11-7-4-5-8-12-21/h14,16H,3-13H2,1-2H3.
What are the key properties of 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane?
1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane has a molecular weight of 302.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane is sourced from PubChem (CID 112925859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).