3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid

C18H17N3O3 — CID 23602530

IUPAC3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid
SMILESCc1ccc(Cn2c(CCC(=O)O)nc3ncccc3c2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-12-4-6-13(7-5-12)11-21-15(8-9-16(22)23)20-17-14(18(21)24)3-2-10-19-17/h2-7,10H,8-9,11H2,1H3,(H,22,23)
InChIKeyBASKSJAQFLHXDR-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.17
Rot. Bonds5

About 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid

3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid (PubChem CID 23602530) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid
PubChem CID23602530
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid
SMILESCc1ccc(Cn2c(CCC(=O)O)nc3ncccc3c2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-12-4-6-13(7-5-12)11-21-15(8-9-16(22)23)20-17-14(18(21)24)3-2-10-19-17/h2-7,10H,8-9,11H2,1H3,(H,22,23)
InChIKeyBASKSJAQFLHXDR-UHFFFAOYSA-N
XLogP2.17
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid (CID 23602530) is 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid is Cc1ccc(Cn2c(CCC(=O)O)nc3ncccc3c2=O)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid?
The InChIKey is BASKSJAQFLHXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-4-6-13(7-5-12)11-21-15(8-9-16(22)23)20-17-14(18(21)24)3-2-10-19-17/h2-7,10H,8-9,11H2,1H3,(H,22,23).
What are the key properties of 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid?
3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 23602530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).