6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C24H20F3N3O — CID 164709165

IUPAC6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1cccc(CN2CCc3ncn(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIInChI=1S/C24H20F3N3O/c1-2-17-4-3-5-19(12-17)13-29-11-10-22-21(15-29)23(31)30(16-28-22)14-18-6-8-20(9-7-18)24(25,26)27/h1,3-9,12,16H,10-11,13-15H2
InChIKeyDBEVIAYVLRBVQH-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.85
Rot. Bonds4

About 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 164709165) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID164709165
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1cccc(CN2CCc3ncn(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIInChI=1S/C24H20F3N3O/c1-2-17-4-3-5-19(12-17)13-29-11-10-22-21(15-29)23(31)30(16-28-22)14-18-6-8-20(9-7-18)24(25,26)27/h1,3-9,12,16H,10-11,13-15H2
InChIKeyDBEVIAYVLRBVQH-UHFFFAOYSA-N
XLogP3.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694474
3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
CID 165073075
3-benzyl-6-[3-(4-chlorophenyl)prop-2-ynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 22509061
3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 22509270
4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
CID 22509105
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile
CID 135945374
2-methylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920159
5-[(3-but-3-en-1-ynylphenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
CID 154694377
6-[3-(4-methoxyphenyl)prop-2-ynyl]-3-(pyridin-4-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 22509220
1-(2-aminoethyl)-3-[(4-chlorophenyl)methyl]-6-[(3-ethynylphenyl)methyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 166776187

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 164709165) is 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is C#Cc1cccc(CN2CCc3ncn(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1.
What is the InChIKey of 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DBEVIAYVLRBVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-2-17-4-3-5-19(12-17)13-29-11-10-22-21(15-29)23(31)30(16-28-22)14-18-6-8-20(9-7-18)24(25,26)27/h1,3-9,12,16H,10-11,13-15H2.
What are the key properties of 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 423.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 164709165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).