2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid

C12H15N3O4S — CID 62697858

IUPAC2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H15N3O4S/c1-5-7(10(20-2)15-12(19)13-5)9(16)14-8(11(17)18)6-3-4-6/h6,8H,3-4H2,1-2H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyIPQMDGWHGQKKDG-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.39
Rot. Bonds5

About 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid

2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid (PubChem CID 62697858) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
PubChem CID62697858
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H15N3O4S/c1-5-7(10(20-2)15-12(19)13-5)9(16)14-8(11(17)18)6-3-4-6/h6,8H,3-4H2,1-2H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyIPQMDGWHGQKKDG-UHFFFAOYSA-N
XLogP0.39
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid (CID 62697858) is 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The InChIKey is IPQMDGWHGQKKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-5-7(10(20-2)15-12(19)13-5)9(16)14-8(11(17)18)6-3-4-6/h6,8H,3-4H2,1-2H3,(H,14,16)(H,17,18)(H,13,15,19).
What are the key properties of 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid has a molecular weight of 297.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 62697858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).