2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid

C23H21N3O3 — CID 10452794

IUPAC2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)CC2
InChIInChI=1S/C23H21N3O3/c1-14-18-11-12-21(27)26(22(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23(28)29/h3-10H,11-13H2,1-2H3,(H,28,29)
InChIKeyPRICAOAQZFEXTG-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid

2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid (PubChem CID 10452794) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid
PubChem CID10452794
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid
SMILESCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)CC2
InChIInChI=1S/C23H21N3O3/c1-14-18-11-12-21(27)26(22(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23(28)29/h3-10H,11-13H2,1-2H3,(H,28,29)
InChIKeyPRICAOAQZFEXTG-UHFFFAOYSA-N
XLogP3.94
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4'-[[[5,6,7,8-Tetrahydro-2-(trifluoromethyl)-4-quinazolinyl]amino]methyl][1,1'-biphenyl]-2-carboxylic acid
CID 9846535
Potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate
CID 23719645
2-methyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidine-4-carboxylic acid
CID 44301981
2-(hydroxymethyl)-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidine-4-carboxylic acid
CID 44312700
4-[[Ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid
CID 90655962
3-[4-[[2,4-Bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 168474085
1-Benzyl-3-methyl-2,4-dioxo-7-phenylpyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 9319232
US10946019, Example 29
CID 129051963
2-[4-[[[2-Methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
CID 19009711
2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
CID 19744190
3-[2-Methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112144
3-[6-Methyl-2-(1-propan-2-ylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 110112158

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid (CID 10452794) is 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid is Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)CC2.
What is the InChIKey of 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
The InChIKey is PRICAOAQZFEXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-14-18-11-12-21(27)26(22(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23(28)29/h3-10H,11-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10452794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).