2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H24F3N3O4 — CID 135863539

IUPAC2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C24H24F3N3O4/c1-32-19-11-21(34-3)20(33-2)10-15(19)12-30-9-8-17-18(13-30)28-22(29-23(17)31)14-4-6-16(7-5-14)24(25,26)27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,28,29,31)
InChIKeyCHQHQWUMFISUAV-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.04
Rot. Bonds6

About 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863539) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863539
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C24H24F3N3O4/c1-32-19-11-21(34-3)20(33-2)10-15(19)12-30-9-8-17-18(13-30)28-22(29-23(17)31)14-4-6-16(7-5-14)24(25,26)27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,28,29,31)
InChIKeyCHQHQWUMFISUAV-UHFFFAOYSA-N
XLogP4.04
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665481
2-(4-Methylpiperazin-1-YL)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665510
7-fluoro-2-(3,4,5-trimethoxyphenyl)-3H,4H,5H-chromeno[2,3-d]pyrimidin-4-one
CID 22516083
7-Fluoro-2-(2,3,4-trimethoxyphenyl)-3H,4H,5H-chromeno[2,3-D]pyrimidin-4-one
CID 22516084
6-[2-(4-Fluorophenyl)acetyl]-2-(3,4,5-trimethoxyphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135413977
(4E)-2-(3-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 135516004
(4E)-2-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 135516017
7-[(2,3-Dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863399
7-[(2,3-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863406
7-[(4-Methoxy-2,3-dimethylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863419
7-(1,3-Benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863479
2-[4-(Trifluoromethyl)phenyl]-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863519

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863539) is 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(OC)c(OC)cc1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CHQHQWUMFISUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-32-19-11-21(34-3)20(33-2)10-15(19)12-30-9-8-17-18(13-30)28-22(29-23(17)31)14-4-6-16(7-5-14)24(25,26)27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,28,29,31).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 475.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).