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

C21H19ClFN3O3 — CID 135865638

IUPAC2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C21H19ClFN3O3/c1-29-18-9-12(8-16(23)19(18)27)10-26-7-6-15-17(11-26)24-20(25-21(15)28)13-2-4-14(22)5-3-13/h2-5,8-9,27H,6-7,10-11H2,1H3,(H,24,25,28)
InChIKeyXAANHAQTWUSVSV-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.50
Rot. Bonds4

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

2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865638) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865638
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C21H19ClFN3O3/c1-29-18-9-12(8-16(23)19(18)27)10-26-7-6-15-17(11-26)24-20(25-21(15)28)13-2-4-14(22)5-3-13/h2-5,8-9,27H,6-7,10-11H2,1H3,(H,24,25,28)
InChIKeyXAANHAQTWUSVSV-UHFFFAOYSA-N
XLogP3.50
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368792
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-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3,4-dimethoxybenzyl)acetamide
CID 51369005
N-(3,4-dimethoxybenzyl)-2-[2-(3-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51369119
2-(4-Chlorophenyl)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863981
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864119
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864159
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864166
2-(4-Chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864481
2-(4-Chlorophenyl)-7-[(2-fluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864521
2-(4-Chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864561

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865638) is 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)cc(F)c1O.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XAANHAQTWUSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-29-18-9-12(8-16(23)19(18)27)10-26-7-6-15-17(11-26)24-20(25-21(15)28)13-2-4-14(22)5-3-13/h2-5,8-9,27H,6-7,10-11H2,1H3,(H,24,25,28).
What are the key properties of 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 415.85 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).