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

C23H22F3N3O3 — CID 135863879

IUPAC7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C23H22F3N3O3/c1-31-17-7-8-20(32-2)15(11-17)12-29-10-9-18-19(13-29)27-21(28-22(18)30)14-3-5-16(6-4-14)23(24,25)26/h3-8,11H,9-10,12-13H2,1-2H3,(H,27,28,30)
InChIKeyQQRMKUVNFVLKSA-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.03
Rot. Bonds5

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

7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863879) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863879
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(OC)c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C23H22F3N3O3/c1-31-17-7-8-20(32-2)15(11-17)12-29-10-9-18-19(13-29)27-21(28-22(18)30)14-3-5-16(6-4-14)23(24,25)26/h3-8,11H,9-10,12-13H2,1-2H3,(H,27,28,30)
InChIKeyQQRMKUVNFVLKSA-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

2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 49807268
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
2-(4-Methoxyphenyl)-7-[2-(trifluoromethoxy)benzoyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136339001
N-(3-methoxybenzyl)-2-(4-methyl-6-oxo-2-phenylpyrimidin-1(6H)-yl)acetamide
CID 49816579
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(3-methoxyphenyl)methyl]acetamide
CID 53031252
5-fluoro-2-[3-[[[(1S)-1-(3-methoxyphenyl)ethyl]-methylamino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
CID 164631913
3-[2-(3-fluoro-phenyl)-ethyl]-5-isopropyl-2-(2-methoxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 11245973
2-(3-Fluoro-2-methoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-one
CID 11718240
2-[3-Fluoro-2-(methyloxy)phenyl]-3-[2-(2-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-4(3H)-pyrimidinone
CID 57705179
2-[3-fluoro-2-(methyloxy)phenyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone
CID 57705298
2-[2-Fluoro-3-(methyloxy)phenyl]-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone
CID 68929895
5-Amino-2-{2-fluoro-3-[(phenylmethyl)oxy]phenyl}-6-methyl-3-(2-phenylethyl)-4(3H)-pyrimidinone
CID 68931928

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863879) is 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(OC)c(CN2CCc3c(nc(-c4ccc(C(F)(F)F)cc4)[nH]c3=O)C2)c1.
What is the InChIKey of 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QQRMKUVNFVLKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-31-17-7-8-20(32-2)15(11-17)12-29-10-9-18-19(13-29)27-21(28-22(18)30)14-3-5-16(6-4-14)23(24,25)26/h3-8,11H,9-10,12-13H2,1-2H3,(H,27,28,30).
What are the key properties of 7-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,5-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-[(2,5-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).