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

C23H22F3N3O2 — CID 135917722

IUPAC6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C23H22F3N3O2/c1-2-31-20-6-4-3-5-16(20)13-29-12-11-19-18(14-29)22(30)28-21(27-19)15-7-9-17(10-8-15)23(24,25)26/h3-10H,2,11-14H2,1H3,(H,27,28,30)
InChIKeyVTRIYBCPCVZRQJ-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.41
Rot. Bonds5

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

6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917722) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917722
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C23H22F3N3O2/c1-2-31-20-6-4-3-5-16(20)13-29-12-11-19-18(14-29)22(30)28-21(27-19)15-7-9-17(10-8-15)23(24,25)26/h3-10H,2,11-14H2,1H3,(H,27,28,30)
InChIKeyVTRIYBCPCVZRQJ-UHFFFAOYSA-N
XLogP4.41
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Methoxymethyl)-2-[2-(trifluoromethoxy)phenyl]-4-pyrimidinol
CID 135444409
5-Tert-butyl-11-[(2-ethoxyphenyl)methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 57504040
2-(4-Fluorophenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162651744
2-(4-Methylphenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162654262
2-(3-Fluorophenyl)-7-propan-2-yl-3,10a-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 162667482
6-Methyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-ol
CID 135419018
N-(3,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
CID 155464763
ethyl 6-oxo-2-(2-phenylmethoxyphenyl)-1H-pyrimidine-5-carboxylate
CID 12535809
6-Benzyl-2-[(2-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136362969
N-(1,6-dimethyl-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
CID 155464888
7-(4-methoxyphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 90670949
2-(4-Fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912041

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917722) is 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1ccccc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VTRIYBCPCVZRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-2-31-20-6-4-3-5-16(20)13-29-12-11-19-18(14-29)22(30)28-21(27-19)15-7-9-17(10-8-15)23(24,25)26/h3-10H,2,11-14H2,1H3,(H,27,28,30).
What are the key properties of 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 429.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).