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

C21H18ClF2N3O2 — CID 135864381

IUPAC2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C21H18ClF2N3O2/c22-15-7-5-13(6-8-15)19-25-17-12-27(10-9-16(17)20(28)26-19)11-14-3-1-2-4-18(14)29-21(23)24/h1-8,21H,9-12H2,(H,25,26,28)
InChIKeyJJUVQABKQUPLPK-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.25
Rot. Bonds5

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

2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864381) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864381
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC Name2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C21H18ClF2N3O2/c22-15-7-5-13(6-8-15)19-25-17-12-27(10-9-16(17)20(28)26-19)11-14-3-1-2-4-18(14)29-21(23)24/h1-8,21H,9-12H2,(H,25,26,28)
InChIKeyJJUVQABKQUPLPK-UHFFFAOYSA-N
XLogP4.25
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-(2-Chloro-6-fluorophenyl)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112260
2-(3-Chlorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912089
2-(4-Chlorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912065
7-[2-(2-chloro-4-methoxyphenyl)acetyl]-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112268
7-(2-chlorobenzoyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136339007
7-(4-Chloro-2-methoxybenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666820
2-(4-Chlorophenyl)-7-fluoro-3H,4H,5H-chromeno[2,3-D]pyrimidin-4-one
CID 22516116
2-(4-(4-chlorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-(2-(trifluoromethoxy)benzyl)acetamide
CID 49675567
2-[(4S)-2-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]-5-oxo-4H-imidazol-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 67679555
N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223700
1-[[2-(3-Chlorophenoxy)phenyl]methyl]-2-hydroxy-6-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175057191
1-[[2-(4-Chlorophenoxy)phenyl]methyl]-2-hydroxy-6-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175061126

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864381) is 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCN(Cc1ccccc1OC(F)F)C2.
What is the InChIKey of 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JJUVQABKQUPLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c22-15-7-5-13(6-8-15)19-25-17-12-27(10-9-16(17)20(28)26-19)11-14-3-1-2-4-18(14)29-21(23)24/h1-8,21H,9-12H2,(H,25,26,28).
What are the key properties of 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 417.84 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).