2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one

C16H18ClN3O — CID 135952159

IUPAC2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCNCC2)nc(Cc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C16H18ClN3O/c17-13-3-1-2-11(8-13)9-15-19-14(10-16(21)20-15)12-4-6-18-7-5-12/h1-3,8,10,12,18H,4-7,9H2,(H,19,20,21)
InChIKeyVLBQMGSXXSMRBC-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.48
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one

2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one (PubChem CID 135952159) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one
PubChem CID135952159
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCNCC2)nc(Cc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C16H18ClN3O/c17-13-3-1-2-11(8-13)9-15-19-14(10-16(21)20-15)12-4-6-18-7-5-12/h1-3,8,10,12,18H,4-7,9H2,(H,19,20,21)
InChIKeyVLBQMGSXXSMRBC-UHFFFAOYSA-N
XLogP2.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one (CID 135952159) is 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one is O=c1cc(C2CCNCC2)nc(Cc2cccc(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one?
The InChIKey is VLBQMGSXXSMRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-13-3-1-2-11(8-13)9-15-19-14(10-16(21)20-15)12-4-6-18-7-5-12/h1-3,8,10,12,18H,4-7,9H2,(H,19,20,21).
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one?
2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one has a molecular weight of 303.79 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-piperidin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135952159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).