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

C23H22F3N3O3 — CID 135863399

IUPAC7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1OC
InChIInChI=1S/C23H22F3N3O3/c1-31-19-5-3-4-15(20(19)32-2)12-29-11-10-17-18(13-29)27-21(28-22(17)30)14-6-8-16(9-7-14)23(24,25)26/h3-9H,10-13H2,1-2H3,(H,27,28,30)
InChIKeyJRNAYCUDQPLFTF-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.03
Rot. Bonds5

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

7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863399) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863399
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1OC
InChIInChI=1S/C23H22F3N3O3/c1-31-19-5-3-4-15(20(19)32-2)12-29-11-10-17-18(13-29)27-21(28-22(17)30)14-6-8-16(9-7-14)23(24,25)26/h3-9H,10-13H2,1-2H3,(H,27,28,30)
InChIKeyJRNAYCUDQPLFTF-UHFFFAOYSA-N
XLogP4.03
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807269
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
9-methoxy-2-(p-tolyl)-3H-chromeno[2,3-d]pyrimidin-4(5H)-one
CID 7120017
2-{6-Benzyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 50843567
7-(2,3-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112257
7-(3,4-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112265
7-[(2,3-Dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665509
6-(3,4-Dimethoxyphenyl)-5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]pyrimidin-4-one
CID 136054329
N-[1-[3-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982812
N-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982830
N-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 137126150
N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 140765750

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863399) is 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1OC.
What is the InChIKey of 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JRNAYCUDQPLFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-31-19-5-3-4-15(20(19)32-2)12-29-11-10-17-18(13-29)27-21(28-22(17)30)14-6-8-16(9-7-14)23(24,25)26/h3-9H,10-13H2,1-2H3,(H,27,28,30).
What are the key properties of 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 445.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).