4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C23H18N4O4 — CID 11668791

IUPAC4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C23H18N4O4/c28-21(25-11-15-4-2-1-3-5-15)19-10-18-20(12-24-19)26-14-27(22(18)29)13-16-6-8-17(9-7-16)23(30)31/h1-10,12,14H,11,13H2,(H,25,28)(H,30,31)
InChIKeyPUJZVNVUMWERAI-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.47
Rot. Bonds6

About 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11668791) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11668791
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C23H18N4O4/c28-21(25-11-15-4-2-1-3-5-15)19-10-18-20(12-24-19)26-14-27(22(18)29)13-16-6-8-17(9-7-16)23(30)31/h1-10,12,14H,11,13H2,(H,25,28)(H,30,31)
InChIKeyPUJZVNVUMWERAI-UHFFFAOYSA-N
XLogP2.47
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N10-(Trifluoroacetyl)pteroic acid
CID 135405262
4-((6-(4-methoxybenzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3(4H)-yl)methyl)benzoic acid
CID 11259332
4-[[4-Oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11496709
4-[[6-[(4-Chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11503290
4-[[4-Oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11540282
4-[[6-[(3-Chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11554178
4-[[6-[(3-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11561070
4-[[4-Oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11604052
4-[[6-[(4-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11618883
4-[[6-[(4-Methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11619541
4-[[6-[(3-Methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11662242
4-[[6-[(2-Methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11698000

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11668791) is 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is PUJZVNVUMWERAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c28-21(25-11-15-4-2-1-3-5-15)19-10-18-20(12-24-19)26-14-27(22(18)29)13-16-6-8-17(9-7-16)23(30)31/h1-10,12,14H,11,13H2,(H,25,28)(H,30,31).
What are the key properties of 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11668791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).