3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid

C15H17N3O4 — CID 122640278

IUPAC3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1-c1cccnc1
InChIInChI=1S/C15H17N3O4/c1-8(2)12(14(20)21)18-13(19)11(9(3)17-15(18)22)10-5-4-6-16-7-10/h4-8,12H,1-3H3,(H,17,22)(H,20,21)
InChIKeyIZJZBPQZEGNFBW-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.19
Rot. Bonds4

About 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid

3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid (PubChem CID 122640278) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid
PubChem CID122640278
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid
SMILESCc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1-c1cccnc1
InChIInChI=1S/C15H17N3O4/c1-8(2)12(14(20)21)18-13(19)11(9(3)17-15(18)22)10-5-4-6-16-7-10/h4-8,12H,1-3H3,(H,17,22)(H,20,21)
InChIKeyIZJZBPQZEGNFBW-UHFFFAOYSA-N
XLogP1.19
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-pyridin-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 126472249
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid
CID 116878820
3-methyl-2-pyridin-3-ylbenzoic acid
CID 46317094
2-amino-3-pyridin-3-ylbutanoic acid
CID 83906430
2-(3-fluoro-2-pyridin-3-ylphenyl)-2-hydroxyacetic acid
CID 46315689
ethyl 2-(4-oxo-2-pyridin-3-ylquinazolin-3-yl)propanoate
CID 23762682
2-pyridin-3-yloxypropanoic acid
CID 22668209
3-chloro-6-methyl-5-pyridin-3-yl-1H-pyridin-2-one
CID 20514967
2-methyl-5-pyridin-3-ylfuran-3-carboxylic acid
CID 83597575
4-methyl-2-pyridin-3-ylbenzene-1,3-dicarboxylic acid
CID 151934643

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid (CID 122640278) is 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid is Cc1[nH]c(=O)n(C(C(=O)O)C(C)C)c(=O)c1-c1cccnc1.
What is the InChIKey of 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid?
The InChIKey is IZJZBPQZEGNFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-8(2)12(14(20)21)18-13(19)11(9(3)17-15(18)22)10-5-4-6-16-7-10/h4-8,12H,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid?
3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6-methyl-2,4-dioxo-5-pyridin-3-yl-1H-pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 122640278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).