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

C22H19F4N3O2 — CID 135864619

IUPAC7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(F)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C22H19F4N3O2/c1-31-19-4-2-3-17(23)16(19)11-29-10-9-15-18(12-29)27-20(28-21(15)30)13-5-7-14(8-6-13)22(24,25)26/h2-8H,9-12H2,1H3,(H,27,28,30)
InChIKeyXWLLJGJHFBRBNH-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.16
Rot. Bonds4

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

7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864619) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864619
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(F)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C22H19F4N3O2/c1-31-19-4-2-3-17(23)16(19)11-29-10-9-15-18(12-29)27-20(28-21(15)30)13-5-7-14(8-6-13)22(24,25)26/h2-8H,9-12H2,1H3,(H,27,28,30)
InChIKeyXWLLJGJHFBRBNH-UHFFFAOYSA-N
XLogP4.16
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-ol
CID 135419018
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-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 49807268
2-(4-Fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912041
4-Hydroxy-6-(2-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
CID 135472849
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
2-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 136186042
7-(3-Fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251462
2-(4-Methoxyphenyl)-7-[2-(trifluoromethoxy)benzoyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136339001
"N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide"
CID 136339009
N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-2-(2-methoxyphenyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 156018691
2-(4-Methoxyphenyl)-7-[2-(2-methylphenoxy)acetyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112275

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864619) is 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(F)c1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1.
What is the InChIKey of 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XWLLJGJHFBRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-31-19-4-2-3-17(23)16(19)11-29-10-9-15-18(12-29)27-20(28-21(15)30)13-5-7-14(8-6-13)22(24,25)26/h2-8H,9-12H2,1H3,(H,27,28,30).
What are the key properties of 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 433.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluoro-6-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).