3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one

C24H18ClFN2O2 — CID 68840984

IUPAC3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one
SMILESO=c1c(-c2ccc(OCc3ccccc3)c(F)c2)cncn1Cc1ccccc1Cl
InChIInChI=1S/C24H18ClFN2O2/c25-21-9-5-4-8-19(21)14-28-16-27-13-20(24(28)29)18-10-11-23(22(26)12-18)30-15-17-6-2-1-3-7-17/h1-13,16H,14-15H2
InChIKeyASIFHPQCTQGVSS-UHFFFAOYSA-N
MW420.87 g/mol
LogP5.33
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one

3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one (PubChem CID 68840984) has the molecular formula C24H18ClFN2O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one
PubChem CID68840984
Molecular FormulaC24H18ClFN2O2
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one
SMILESO=c1c(-c2ccc(OCc3ccccc3)c(F)c2)cncn1Cc1ccccc1Cl
InChIInChI=1S/C24H18ClFN2O2/c25-21-9-5-4-8-19(21)14-28-16-27-13-20(24(28)29)18-10-11-23(22(26)12-18)30-15-17-6-2-1-3-7-17/h1-13,16H,14-15H2
InChIKeyASIFHPQCTQGVSS-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one (CID 68840984) is 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one is O=c1c(-c2ccc(OCc3ccccc3)c(F)c2)cncn1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
The InChIKey is ASIFHPQCTQGVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O2/c25-21-9-5-4-8-19(21)14-28-16-27-13-20(24(28)29)18-10-11-23(22(26)12-18)30-15-17-6-2-1-3-7-17/h1-13,16H,14-15H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one?
3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one has a molecular weight of 420.87 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 68840984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).