5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one

C12H10Cl2N2O — CID 114582920

IUPAC5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H10Cl2N2O/c1-8-4-2-3-5-9(8)6-16-7-15-11(14)10(13)12(16)17/h2-5,7H,6H2,1H3
InChIKeyMXHBBDPXPXJCCF-UHFFFAOYSA-N
MW269.13 g/mol
LogP2.91
Rot. Bonds2

About 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one

5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 114582920) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
PubChem CID114582920
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H10Cl2N2O/c1-8-4-2-3-5-9(8)6-16-7-15-11(14)10(13)12(16)17/h2-5,7H,6H2,1H3
InChIKeyMXHBBDPXPXJCCF-UHFFFAOYSA-N
XLogP2.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one (CID 114582920) is 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one is Cc1ccccc1Cn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is MXHBBDPXPXJCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-8-4-2-3-5-9(8)6-16-7-15-11(14)10(13)12(16)17/h2-5,7H,6H2,1H3.
What are the key properties of 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 269.13 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).