methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

C12H17N3O4S — CID 38839152

IUPACmethyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C12H17N3O4S/c1-4-5-13-8(16)6-20-10-9(11(17)19-3)7(2)14-12(18)15-10/h4-6H2,1-3H3,(H,13,16)(H,14,15,18)
InChIKeyZLTWPKSOQZJJNI-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.48
Rot. Bonds6

About methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 38839152) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID38839152
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Namemethyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C12H17N3O4S/c1-4-5-13-8(16)6-20-10-9(11(17)19-3)7(2)14-12(18)15-10/h4-6H2,1-3H3,(H,13,16)(H,14,15,18)
InChIKeyZLTWPKSOQZJJNI-UHFFFAOYSA-N
XLogP0.48
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (CID 38839152) is methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is CCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is ZLTWPKSOQZJJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-5-13-8(16)6-20-10-9(11(17)19-3)7(2)14-12(18)15-10/h4-6H2,1-3H3,(H,13,16)(H,14,15,18).
What are the key properties of methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).