2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one

C17H12Cl2N2O — CID 135418771

IUPAC2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Cc2c(Cl)cccc2Cl)[nH]1
InChIInChI=1S/C17H12Cl2N2O/c18-13-7-4-8-14(19)12(13)9-16-20-15(10-17(22)21-16)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,21,22)
InChIKeyKMUCRBFVNDPSKF-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.33
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one

2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135418771) has the molecular formula C17H12Cl2N2O and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135418771
Molecular FormulaC17H12Cl2N2O
Molecular Weight331.20 g/mol
Exact Mass330.03
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Cc2c(Cl)cccc2Cl)[nH]1
InChIInChI=1S/C17H12Cl2N2O/c18-13-7-4-8-14(19)12(13)9-16-20-15(10-17(22)21-16)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,21,22)
InChIKeyKMUCRBFVNDPSKF-UHFFFAOYSA-N
XLogP4.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one (CID 135418771) is 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(Cc2c(Cl)cccc2Cl)[nH]1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is KMUCRBFVNDPSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O/c18-13-7-4-8-14(19)12(13)9-16-20-15(10-17(22)21-16)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,21,22).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 331.20 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135418771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).