4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid

C10H13N3O4 — CID 135719395

IUPAC4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)CCC(=O)O)c(C)c(=O)[nH]1
InChIInChI=1S/C10H13N3O4/c1-5-9(11-6(2)12-10(5)17)13-7(14)3-4-8(15)16/h3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14,17)
InChIKeyRICCYSQPKXCEGZ-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.19
Rot. Bonds4

About 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid

4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid (PubChem CID 135719395) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid
PubChem CID135719395
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)CCC(=O)O)c(C)c(=O)[nH]1
InChIInChI=1S/C10H13N3O4/c1-5-9(11-6(2)12-10(5)17)13-7(14)3-4-8(15)16/h3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14,17)
InChIKeyRICCYSQPKXCEGZ-UHFFFAOYSA-N
XLogP0.19
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid (CID 135719395) is 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid is Cc1nc(NC(=O)CCC(=O)O)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is RICCYSQPKXCEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-5-9(11-6(2)12-10(5)17)13-7(14)3-4-8(15)16/h3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14,17).
What are the key properties of 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid?
4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 135719395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).