2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid

C10H13N3O7S — CID 43094325

IUPAC2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O7S/c1-21(19,20)3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18)
InChIKeySJRYALJATMIYEN-UHFFFAOYSA-N
MW319.30 g/mol
LogP-2.32
Rot. Bonds6

About 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43094325) has the molecular formula C10H13N3O7S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43094325
Molecular FormulaC10H13N3O7S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O7S/c1-21(19,20)3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18)
InChIKeySJRYALJATMIYEN-UHFFFAOYSA-N
XLogP-2.32
TPSA166.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 43094325) is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is SJRYALJATMIYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O7S/c1-21(19,20)3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 319.30 g/mol, XLogP of -2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43094325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).