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

C25H26F3N3O3 — CID 135863619

IUPAC7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c(OCC)c1
InChIInChI=1S/C25H26F3N3O3/c1-3-33-19-10-7-17(22(13-19)34-4-2)14-31-12-11-20-21(15-31)29-23(30-24(20)32)16-5-8-18(9-6-16)25(26,27)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,29,30,32)
InChIKeyDKGBARBZOXXYCM-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.81
Rot. Bonds7

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

7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863619) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863619
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c(OCC)c1
InChIInChI=1S/C25H26F3N3O3/c1-3-33-19-10-7-17(22(13-19)34-4-2)14-31-12-11-20-21(15-31)29-23(30-24(20)32)16-5-8-18(9-6-16)25(26,27)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,29,30,32)
InChIKeyDKGBARBZOXXYCM-UHFFFAOYSA-N
XLogP4.81
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-Dimethoxy-phenyl)-5-dipropylamino-3-ethyl-6-methyl-3H-pyrimidin-4-one
CID 22324329
2-(2,4-Dimethoxy-phenyl)-5-dipropylamino-3,6-dimethyl-3H-pyrimidin-4-one
CID 22324333
2-(2,4-Dimethoxy-phenyl)-5-dipropylamino-6-methyl-3-propyl-3H-pyrimidin-4-one
CID 22324337
2-(2-Difluoromethoxy-6-methoxy-phenyl)-5-dipropylamino-3-ethyl-6-methyl-3H-pyrimidin-4-one
CID 44462209
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
2-(2,6-dimethoxyphenyl)-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 135553001
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
2-(4-Methoxyphenyl)-7-[2-(2-methylphenoxy)acetyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112275
7-(2,4-Dimethoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112258
2-[2-methoxy-4-(trifluoromethoxy)phenyl]-5-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 59650843

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863619) is 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1ccc(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c(OCC)c1.
What is the InChIKey of 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DKGBARBZOXXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-3-33-19-10-7-17(22(13-19)34-4-2)14-31-12-11-20-21(15-31)29-23(30-24(20)32)16-5-8-18(9-6-16)25(26,27)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,29,30,32).
What are the key properties of 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 473.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).