1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea

C15H20N6OS — CID 18584277

IUPAC1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea
SMILESCc1ccnc(NC(=O)NCCCSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C15H20N6OS/c1-10-5-7-16-13(18-10)21-14(22)17-6-4-8-23-15-19-11(2)9-12(3)20-15/h5,7,9H,4,6,8H2,1-3H3,(H2,16,17,18,21,22)
InChIKeyGZJGOUMZGOGDOV-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.50
Rot. Bonds6

About 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea

1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea (PubChem CID 18584277) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea
PubChem CID18584277
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea
SMILESCc1ccnc(NC(=O)NCCCSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C15H20N6OS/c1-10-5-7-16-13(18-10)21-14(22)17-6-4-8-23-15-19-11(2)9-12(3)20-15/h5,7,9H,4,6,8H2,1-3H3,(H2,16,17,18,21,22)
InChIKeyGZJGOUMZGOGDOV-UHFFFAOYSA-N
XLogP2.50
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea?
The IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea (CID 18584277) is 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea is Cc1ccnc(NC(=O)NCCCSc2nc(C)cc(C)n2)n1.
What is the InChIKey of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea?
The InChIKey is GZJGOUMZGOGDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-10-5-7-16-13(18-10)21-14(22)17-6-4-8-23-15-19-11(2)9-12(3)20-15/h5,7,9H,4,6,8H2,1-3H3,(H2,16,17,18,21,22).
What are the key properties of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea?
1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea has a molecular weight of 332.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(4-methylpyrimidin-2-yl)urea is sourced from PubChem (CID 18584277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).