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

C22H22ClN3O3 — CID 135865598

IUPAC2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1O
InChIInChI=1S/C22H22ClN3O3/c1-2-29-19-5-3-4-15(20(19)27)12-26-11-10-17-18(13-26)24-21(25-22(17)28)14-6-8-16(23)9-7-14/h3-9,27H,2,10-13H2,1H3,(H,24,25,28)
InChIKeyAFDDTXBYRRWFNV-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.75
Rot. Bonds5

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

2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865598) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865598
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1O
InChIInChI=1S/C22H22ClN3O3/c1-2-29-19-5-3-4-15(20(19)27)12-26-11-10-17-18(13-26)24-21(25-22(17)28)14-6-8-16(23)9-7-14/h3-9,27H,2,10-13H2,1H3,(H,24,25,28)
InChIKeyAFDDTXBYRRWFNV-UHFFFAOYSA-N
XLogP3.75
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-ethoxy-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918888
7-[(2-ethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864427
2-(4-chlorophenyl)-6-[(2,3-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916644
2-(4-chlorophenyl)-7-[(2-ethylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864441
2-(4-chlorophenyl)-7-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864481
2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920384
2-(4-chlorophenyl)-7-[(3-fluoro-2-methylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865618
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865749
2-(4-aminophenyl)-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864398
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865499
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919201
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865745

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865598) is 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1O.
What is the InChIKey of 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AFDDTXBYRRWFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-2-29-19-5-3-4-15(20(19)27)12-26-11-10-17-18(13-26)24-21(25-22(17)28)14-6-8-16(23)9-7-14/h3-9,27H,2,10-13H2,1H3,(H,24,25,28).
What are the key properties of 2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 411.89 g/mol, XLogP of 3.75, 5 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-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).