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

C25H21FN2O2 — CID 68836654

IUPAC5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O
InChIInChI=1S/C25H21FN2O2/c1-18-7-5-6-10-21(18)15-28-17-27-14-22(25(28)29)20-11-12-24(23(26)13-20)30-16-19-8-3-2-4-9-19/h2-14,17H,15-16H2,1H3
InChIKeyCIXDWKVKEFUJBB-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.99
Rot. Bonds6

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

5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 68836654) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one
PubChem CID68836654
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O
InChIInChI=1S/C25H21FN2O2/c1-18-7-5-6-10-21(18)15-28-17-27-14-22(25(28)29)20-11-12-24(23(26)13-20)30-16-19-8-3-2-4-9-19/h2-14,17H,15-16H2,1H3
InChIKeyCIXDWKVKEFUJBB-UHFFFAOYSA-N
XLogP4.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one (CID 68836654) is 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one is Cc1ccccc1Cn1cncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O.
What is the InChIKey of 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is CIXDWKVKEFUJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-18-7-5-6-10-21(18)15-28-17-27-14-22(25(28)29)20-11-12-24(23(26)13-20)30-16-19-8-3-2-4-9-19/h2-14,17H,15-16H2,1H3.
What are the key properties of 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 400.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-phenylmethoxyphenyl)-3-[(2-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 68836654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).