2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H18F3N3O — CID 135864951

IUPAC2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(F)c(F)c(F)c2)C3)cc1
InChIInChI=1S/C21H18F3N3O/c1-12-2-4-14(5-3-12)20-25-18-11-27(7-6-15(18)21(28)26-20)10-13-8-16(22)19(24)17(23)9-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,26,28)
InChIKeyROZTXKKRYFRXOC-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.72
Rot. Bonds3

About 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864951) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864951
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(F)c(F)c(F)c2)C3)cc1
InChIInChI=1S/C21H18F3N3O/c1-12-2-4-14(5-3-12)20-25-18-11-27(7-6-15(18)21(28)26-20)10-13-8-16(22)19(24)17(23)9-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,26,28)
InChIKeyROZTXKKRYFRXOC-UHFFFAOYSA-N
XLogP3.72
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865051
7-[(3-bromophenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865290
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865749
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
2-methylsulfonyl-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864933
7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865485
2-(4-methylphenyl)-7-[(3-methyl-2-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866432
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865644
7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863928
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864951) is 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2cc(F)c(F)c(F)c2)C3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ROZTXKKRYFRXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-12-2-4-14(5-3-12)20-25-18-11-27(7-6-15(18)21(28)26-20)10-13-8-16(22)19(24)17(23)9-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,26,28).
What are the key properties of 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).