2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one

C8H13N3OS — CID 135958466

IUPAC2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one
SMILESCCCNc1nc(C)[nH]c(=O)c1S
InChIInChI=1S/C8H13N3OS/c1-3-4-9-7-6(13)8(12)11-5(2)10-7/h13H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyQRJOZHRZXQDBHE-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.19
Rot. Bonds3

About 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one

2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one (PubChem CID 135958466) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one
PubChem CID135958466
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one
SMILESCCCNc1nc(C)[nH]c(=O)c1S
InChIInChI=1S/C8H13N3OS/c1-3-4-9-7-6(13)8(12)11-5(2)10-7/h13H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyQRJOZHRZXQDBHE-UHFFFAOYSA-N
XLogP1.19
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one 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 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one (CID 135958466) is 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one is CCCNc1nc(C)[nH]c(=O)c1S.
What is the InChIKey of 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QRJOZHRZXQDBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-3-4-9-7-6(13)8(12)11-5(2)10-7/h13H,3-4H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one?
2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 199.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(propylamino)-5-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135958466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).