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

C21H19ClFN3O2 — CID 135864561

IUPAC2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(F)c(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H19ClFN3O2/c1-28-16-6-7-18(23)14(10-16)11-26-9-8-17-19(12-26)24-20(25-21(17)27)13-2-4-15(22)5-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,24,25,27)
InChIKeyDWRQRTIPPSLWGF-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.80
Rot. Bonds4

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

2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864561) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864561
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(F)c(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H19ClFN3O2/c1-28-16-6-7-18(23)14(10-16)11-26-9-8-17-19(12-26)24-20(25-21(17)27)13-2-4-15(22)5-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,24,25,27)
InChIKeyDWRQRTIPPSLWGF-UHFFFAOYSA-N
XLogP3.80
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.80
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
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 49807268
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
"N-(3-fluorobenzyl)-2-(4-methoxyphenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide"
CID 136339009
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 51368986
2-(4-Chlorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912065
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(4-methoxybenzyl)acetamide
CID 51368653
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(3-methoxyphenyl)methyl]acetamide
CID 53031252
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
N-[(4-chlorophenyl)methyl]-2-[4-(3-methoxyphenyl)-2-methyl-6-oxo-1,6-dihydropyrimidin-1-yl]acetamide
CID 137967945

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864561) is 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(F)c(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DWRQRTIPPSLWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-28-16-6-7-18(23)14(10-16)11-26-9-8-17-19(12-26)24-20(25-21(17)27)13-2-4-15(22)5-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,24,25,27).
What are the key properties of 2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 399.85 g/mol, XLogP of 3.80, 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-fluoro-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).