1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea

C13H17N5O2S — CID 18584308

IUPAC1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea
SMILESCc1ccnc(SCCCNC(=O)Nc2cc(C)on2)n1
InChIInChI=1S/C13H17N5O2S/c1-9-4-6-15-13(16-9)21-7-3-5-14-12(19)17-11-8-10(2)20-18-11/h4,6,8H,3,5,7H2,1-2H3,(H2,14,17,18,19)
InChIKeyRMZCPHDABFNYBK-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.39
Rot. Bonds6

About 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea

1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea (PubChem CID 18584308) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea
PubChem CID18584308
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea
SMILESCc1ccnc(SCCCNC(=O)Nc2cc(C)on2)n1
InChIInChI=1S/C13H17N5O2S/c1-9-4-6-15-13(16-9)21-7-3-5-14-12(19)17-11-8-10(2)20-18-11/h4,6,8H,3,5,7H2,1-2H3,(H2,14,17,18,19)
InChIKeyRMZCPHDABFNYBK-UHFFFAOYSA-N
XLogP2.39
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.39
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-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
The IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea (CID 18584308) is 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea.
What is the SMILES notation for 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
The canonical SMILES for 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea is Cc1ccnc(SCCCNC(=O)Nc2cc(C)on2)n1.
What is the InChIKey of 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
The InChIKey is RMZCPHDABFNYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9-4-6-15-13(16-9)21-7-3-5-14-12(19)17-11-8-10(2)20-18-11/h4,6,8H,3,5,7H2,1-2H3,(H2,14,17,18,19).
What are the key properties of 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea?
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea has a molecular weight of 307.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]urea is sourced from PubChem (CID 18584308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).