2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C28H28FN3O — CID 174573403

IUPAC2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(Cc3ccccc3)c2F)n(CCc2ccccc2)c(=O)c1N(C)C
InChIInChI=1S/C28H28FN3O/c1-20-26(31(2)3)28(33)32(18-17-21-11-6-4-7-12-21)27(30-20)24-16-10-15-23(25(24)29)19-22-13-8-5-9-14-22/h4-16H,17-19H2,1-3H3
InChIKeyPZZHZXJEBFVACJ-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.26
Rot. Bonds7

About 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 174573403) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID174573403
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(Cc3ccccc3)c2F)n(CCc2ccccc2)c(=O)c1N(C)C
InChIInChI=1S/C28H28FN3O/c1-20-26(31(2)3)28(33)32(18-17-21-11-6-4-7-12-21)27(30-20)24-16-10-15-23(25(24)29)19-22-13-8-5-9-14-22/h4-16H,17-19H2,1-3H3
InChIKeyPZZHZXJEBFVACJ-UHFFFAOYSA-N
XLogP5.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 174573403) is 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(Cc3ccccc3)c2F)n(CCc2ccccc2)c(=O)c1N(C)C.
What is the InChIKey of 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is PZZHZXJEBFVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O/c1-20-26(31(2)3)28(33)32(18-17-21-11-6-4-7-12-21)27(30-20)24-16-10-15-23(25(24)29)19-22-13-8-5-9-14-22/h4-16H,17-19H2,1-3H3.
What are the key properties of 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 441.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 174573403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).