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

C23H22F3N3O4 — CID 135864019

IUPAC7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(O)cc(OC)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C23H22F3N3O4/c1-32-19-9-15(30)10-20(33-2)17(19)11-29-8-7-16-18(12-29)27-21(28-22(16)31)13-3-5-14(6-4-13)23(24,25)26/h3-6,9-10,30H,7-8,11-12H2,1-2H3,(H,27,28,31)
InChIKeyMZCVYRLNLKXFTM-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.74
Rot. Bonds5

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

7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864019) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864019
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(O)cc(OC)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C23H22F3N3O4/c1-32-19-9-15(30)10-20(33-2)17(19)11-29-8-7-16-18(12-29)27-21(28-22(16)31)13-3-5-14(6-4-13)23(24,25)26/h3-6,9-10,30H,7-8,11-12H2,1-2H3,(H,27,28,31)
InChIKeyMZCVYRLNLKXFTM-UHFFFAOYSA-N
XLogP3.74
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dimethoxyphenyl)-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 135553004
2-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 136186042
2-(4-Methoxyphenyl)-7-[2-(trifluoromethoxy)benzoyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136339001
7-(2,4-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112258
N-(4fluorobenzyl)-2-(2,6-dimethoxyphenyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54680621
3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 58973302
2-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 59650843
3-[3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
CID 91107332
5-Ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxy-4-methoxyphenyl)-6-methylpyrimidin-4-one
CID 135440356
2-(2,6-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136471230
2-(2,6-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136471260
N-[1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982828

Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864019) is 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(O)cc(OC)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1.
What is the InChIKey of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MZCVYRLNLKXFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-32-19-9-15(30)10-20(33-2)17(19)11-29-8-7-16-18(12-29)27-21(28-22(16)31)13-3-5-14(6-4-13)23(24,25)26/h3-6,9-10,30H,7-8,11-12H2,1-2H3,(H,27,28,31).
What are the key properties of 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 461.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).