3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione

C12H14N4O4S — CID 66062538

IUPAC3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C12H14N4O4S/c1-5-8(10(21-3)15-12(20)13-5)11(19)16-4-7(17)14-9(18)6(16)2/h6H,4H2,1-3H3,(H,13,15,20)(H,14,17,18)
InChIKeyIAXWSOFKILGPFW-UHFFFAOYSA-N
MW310.34 g/mol
LogP-0.71
Rot. Bonds2

About 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione

3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione (PubChem CID 66062538) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione
PubChem CID66062538
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C12H14N4O4S/c1-5-8(10(21-3)15-12(20)13-5)11(19)16-4-7(17)14-9(18)6(16)2/h6H,4H2,1-3H3,(H,13,15,20)(H,14,17,18)
InChIKeyIAXWSOFKILGPFW-UHFFFAOYSA-N
XLogP-0.71
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione (CID 66062538) is 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione is CSc1nc(=O)[nH]c(C)c1C(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione?
The InChIKey is IAXWSOFKILGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-5-8(10(21-3)15-12(20)13-5)11(19)16-4-7(17)14-9(18)6(16)2/h6H,4H2,1-3H3,(H,13,15,20)(H,14,17,18).
What are the key properties of 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione?
3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione has a molecular weight of 310.34 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 66062538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).