3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

C19H32N4O — CID 126940776

IUPAC3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(CCN3CCCCCC3)CC2)c1=O
InChIInChI=1S/C19H32N4O/c1-17-14-20-16-23(19(17)24)15-18-6-10-22(11-7-18)13-12-21-8-4-2-3-5-9-21/h14,16,18H,2-13,15H2,1H3
InChIKeyGCKBLTAXLVKOSE-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.14
Rot. Bonds5

About 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940776) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940776
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(CCN3CCCCCC3)CC2)c1=O
InChIInChI=1S/C19H32N4O/c1-17-14-20-16-23(19(17)24)15-18-6-10-22(11-7-18)13-12-21-8-4-2-3-5-9-21/h14,16,18H,2-13,15H2,1H3
InChIKeyGCKBLTAXLVKOSE-UHFFFAOYSA-N
XLogP2.14
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940776) is 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is Cc1cncn(CC2CCN(CCN3CCCCCC3)CC2)c1=O.
What is the InChIKey of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is GCKBLTAXLVKOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-17-14-20-16-23(19(17)24)15-18-6-10-22(11-7-18)13-12-21-8-4-2-3-5-9-21/h14,16,18H,2-13,15H2,1H3.
What are the key properties of 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 332.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).