5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one

C11H9ClN2O — CID 24777851

IUPAC5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O/c12-10-3-1-8(2-4-10)5-9-6-13-7-14-11(9)15/h1-4,6-7H,5H2,(H,13,14,15)
InChIKeyCMMDXTPTVNHFSA-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.01
Rot. Bonds2

About 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one

5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 24777851) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID24777851
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O/c12-10-3-1-8(2-4-10)5-9-6-13-7-14-11(9)15/h1-4,6-7H,5H2,(H,13,14,15)
InChIKeyCMMDXTPTVNHFSA-UHFFFAOYSA-N
XLogP2.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one (CID 24777851) is 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one is O=c1[nH]cncc1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is CMMDXTPTVNHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c12-10-3-1-8(2-4-10)5-9-6-13-7-14-11(9)15/h1-4,6-7H,5H2,(H,13,14,15).
What are the key properties of 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 220.66 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 24777851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).