methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate

C22H20ClN3O3 — CID 135865861

IUPACmethyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C22H20ClN3O3/c1-29-22(28)16-4-2-3-14(11-16)12-26-10-9-18-19(13-26)24-20(25-21(18)27)15-5-7-17(23)8-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,25,27)
InChIKeyQUDGGIRNJSHNHW-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.44
Rot. Bonds4

About methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate

methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate (PubChem CID 135865861) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate
PubChem CID135865861
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Namemethyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1
InChIInChI=1S/C22H20ClN3O3/c1-29-22(28)16-4-2-3-14(11-16)12-26-10-9-18-19(13-26)24-20(25-21(18)27)15-5-7-17(23)8-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,25,27)
InChIKeyQUDGGIRNJSHNHW-UHFFFAOYSA-N
XLogP3.44
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate with MolForge

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Related Compounds

2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
7-[(3-bromophenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865290
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
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
2-(4-chlorophenyl)-7-[(3-fluoro-2-methylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865618
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864141
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-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865598
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865051

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate (CID 135865861) is methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCc3c(nc(-c4ccc(Cl)cc4)[nH]c3=O)C2)c1.
What is the InChIKey of methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate?
The InChIKey is QUDGGIRNJSHNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-29-22(28)16-4-2-3-14(11-16)12-26-10-9-18-19(13-26)24-20(25-21(18)27)15-5-7-17(23)8-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,25,27).
What are the key properties of methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate?
methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate has a molecular weight of 409.87 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-chlorophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzoate is sourced from PubChem (CID 135865861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).