1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one

C17H19N3O — CID 18511025

IUPAC1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one
SMILESCc1ccc(Cc2cncnc2N2CCC(=O)CC2)cc1
InChIInChI=1S/C17H19N3O/c1-13-2-4-14(5-3-13)10-15-11-18-12-19-17(15)20-8-6-16(21)7-9-20/h2-5,11-12H,6-10H2,1H3
InChIKeyUAPWLVKEZGQGRA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.55
Rot. Bonds3

About 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one

1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one (PubChem CID 18511025) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one
PubChem CID18511025
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one
SMILESCc1ccc(Cc2cncnc2N2CCC(=O)CC2)cc1
InChIInChI=1S/C17H19N3O/c1-13-2-4-14(5-3-13)10-15-11-18-12-19-17(15)20-8-6-16(21)7-9-20/h2-5,11-12H,6-10H2,1H3
InChIKeyUAPWLVKEZGQGRA-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The IUPAC name of 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one (CID 18511025) is 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one.
What is the SMILES notation for 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The canonical SMILES for 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one is Cc1ccc(Cc2cncnc2N2CCC(=O)CC2)cc1.
What is the InChIKey of 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
The InChIKey is UAPWLVKEZGQGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-2-4-14(5-3-13)10-15-11-18-12-19-17(15)20-8-6-16(21)7-9-20/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one?
1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one has a molecular weight of 281.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperidin-4-one is sourced from PubChem (CID 18511025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).