3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid

C15H15N3O5 — CID 108801568

IUPAC3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O5/c1-9-2-3-10(14(21)22)8-11(9)16-12(19)4-6-18-7-5-13(20)17-15(18)23/h2-3,5,7-8H,4,6H2,1H3,(H,16,19)(H,21,22)(H,17,20,23)
InChIKeyLOZCLHPCWMBZQE-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.57
Rot. Bonds5

About 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid

3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid (PubChem CID 108801568) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid
PubChem CID108801568
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O5/c1-9-2-3-10(14(21)22)8-11(9)16-12(19)4-6-18-7-5-13(20)17-15(18)23/h2-3,5,7-8H,4,6H2,1H3,(H,16,19)(H,21,22)(H,17,20,23)
InChIKeyLOZCLHPCWMBZQE-UHFFFAOYSA-N
XLogP0.57
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxy-2-methylphenyl)propanamide
CID 108788652
N-(4-chloro-2-methylphenyl)-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108801689
N-(4,6-dimethylpyrimidin-2-yl)-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108801533
N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide
CID 50963284
3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid
CID 1250549
ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788630
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-(2,4-dioxopyrimidin-1-yl)-N-(2,4,6-trichlorophenyl)propanamide
CID 108788791
3-(2,4-dioxopyrimidin-1-yl)-N-[10-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]decyl]propanamide
CID 100981619
4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid
CID 108788657
4-methyl-3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
CID 43355938
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid (CID 108801568) is 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid?
The InChIKey is LOZCLHPCWMBZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-9-2-3-10(14(21)22)8-11(9)16-12(19)4-6-18-7-5-13(20)17-15(18)23/h2-3,5,7-8H,4,6H2,1H3,(H,16,19)(H,21,22)(H,17,20,23).
What are the key properties of 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid?
3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid has a molecular weight of 317.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 108801568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).