7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H21F2N3O2 — CID 135863992

IUPAC7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C22H21F2N3O2/c1-13-3-5-14(6-4-13)21-25-20-12-27(8-7-16(20)22(28)26-21)11-17-18(23)9-15(29-2)10-19(17)24/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyCIABIKWTUSAVQD-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.59
Rot. Bonds4

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

7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863992) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863992
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C22H21F2N3O2/c1-13-3-5-14(6-4-13)21-25-20-12-27(8-7-16(20)22(28)26-21)11-17-18(23)9-15(29-2)10-19(17)24/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyCIABIKWTUSAVQD-UHFFFAOYSA-N
XLogP3.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxybenzyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-4-methylbenzamide
CID 15987560
4-Hydroxy-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
CID 135501757
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11092809
2-(4-(Trifluoromethoxy)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741890
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175147
US11028066, Example 90
CID 118610187
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135443011
5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-4-methyl-2-phenyl-1H-pyrimidin-6-one
CID 135886961
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
N-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136112287
2-(4-fluorophenyl)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136262728
2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135841601

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863992) is 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(F)c(CN2CCc3c(nc(-c4ccc(C)cc4)[nH]c3=O)C2)c(F)c1.
What is the InChIKey of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CIABIKWTUSAVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-13-3-5-14(6-4-13)21-25-20-12-27(8-7-16(20)22(28)26-21)11-17-18(23)9-15(29-2)10-19(17)24/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 397.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).