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

C21H18ClF2N3O2 — CID 135863981

IUPAC2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C21H18ClF2N3O2/c1-29-14-8-17(23)16(18(24)9-14)10-27-7-6-15-19(11-27)25-20(26-21(15)28)12-2-4-13(22)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,26,28)
InChIKeyLASUHOZSUCMOPV-UHFFFAOYSA-N
MW417.84 g/mol
LogP3.94
Rot. Bonds4

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

2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863981) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863981
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC Name2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c(F)c1
InChIInChI=1S/C21H18ClF2N3O2/c1-29-14-8-17(23)16(18(24)9-14)10-27-7-6-15-19(11-27)25-20(26-21(15)28)12-2-4-13(22)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,26,28)
InChIKeyLASUHOZSUCMOPV-UHFFFAOYSA-N
XLogP3.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chlorophenyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912061
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-(3-Chlorophenyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912084
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
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
7-(3-Fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251462
"N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide"
CID 136339009
N-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136666824
7-(5-Chloro-2-methoxybenzoyl)-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112262
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(4-methoxybenzyl)acetamide
CID 51368653
7-[2-(2-chloro-4-methoxyphenyl)acetyl]-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112268
2-(4-Methoxyphenyl)-7-propanoyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112269

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863981) is 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(F)c(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c(F)c1.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LASUHOZSUCMOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c1-29-14-8-17(23)16(18(24)9-14)10-27-7-6-15-19(11-27)25-20(26-21(15)28)12-2-4-13(22)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,25,26,28).
What are the key properties of 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 417.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).