4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C22H17N5O4 — CID 11604052

IUPAC4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccncc4)cc3c2=O)cc1
InChIInChI=1S/C22H17N5O4/c28-20(25-10-14-5-7-23-8-6-14)18-9-17-19(11-24-18)26-13-27(21(17)29)12-15-1-3-16(4-2-15)22(30)31/h1-9,11,13H,10,12H2,(H,25,28)(H,30,31)
InChIKeyAJEGOTWMEXMHFK-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.86
Rot. Bonds6

About 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11604052) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11604052
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccncc4)cc3c2=O)cc1
InChIInChI=1S/C22H17N5O4/c28-20(25-10-14-5-7-23-8-6-14)18-9-17-19(11-24-18)26-13-27(21(17)29)12-15-1-3-16(4-2-15)22(30)31/h1-9,11,13H,10,12H2,(H,25,28)(H,30,31)
InChIKeyAJEGOTWMEXMHFK-UHFFFAOYSA-N
XLogP1.86
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
CID 136069453
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-[[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-(Benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11668791
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-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11604052) is 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccncc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is AJEGOTWMEXMHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c28-20(25-10-14-5-7-23-8-6-14)18-9-17-19(11-24-18)26-13-27(21(17)29)12-15-1-3-16(4-2-15)22(30)31/h1-9,11,13H,10,12H2,(H,25,28)(H,30,31).
What are the key properties of 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 415.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11604052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).