4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

C14H23N3O — CID 135645679

IUPAC4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCC(C)CCc1cc(=O)[nH]c(N2CCCCC2)n1
InChIInChI=1S/C14H23N3O/c1-11(2)6-7-12-10-13(18)16-14(15-12)17-8-4-3-5-9-17/h10-11H,3-9H2,1-2H3,(H,15,16,18)
InChIKeySIOTUAQNPIEQJN-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.35
Rot. Bonds4

About 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 135645679) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID135645679
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCC(C)CCc1cc(=O)[nH]c(N2CCCCC2)n1
InChIInChI=1S/C14H23N3O/c1-11(2)6-7-12-10-13(18)16-14(15-12)17-8-4-3-5-9-17/h10-11H,3-9H2,1-2H3,(H,15,16,18)
InChIKeySIOTUAQNPIEQJN-UHFFFAOYSA-N
XLogP2.35
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 135645679) is 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is CC(C)CCc1cc(=O)[nH]c(N2CCCCC2)n1.
What is the InChIKey of 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is SIOTUAQNPIEQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11(2)6-7-12-10-13(18)16-14(15-12)17-8-4-3-5-9-17/h10-11H,3-9H2,1-2H3,(H,15,16,18).
What are the key properties of 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 249.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135645679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).