1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C14H19N5O2S — CID 18584309

IUPAC1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(C)nc(SCCCNC(=O)Nc2cc(C)on2)n1
InChIInChI=1S/C14H19N5O2S/c1-9-7-10(2)17-14(16-9)22-6-4-5-15-13(20)18-12-8-11(3)21-19-12/h7-8H,4-6H2,1-3H3,(H2,15,18,19,20)
InChIKeyAZVFXHQFBOQXAS-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.69
Rot. Bonds6

About 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 18584309) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID18584309
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(C)nc(SCCCNC(=O)Nc2cc(C)on2)n1
InChIInChI=1S/C14H19N5O2S/c1-9-7-10(2)17-14(16-9)22-6-4-5-15-13(20)18-12-8-11(3)21-19-12/h7-8H,4-6H2,1-3H3,(H2,15,18,19,20)
InChIKeyAZVFXHQFBOQXAS-UHFFFAOYSA-N
XLogP2.69
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.69
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-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 18584309) is 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(C)nc(SCCCNC(=O)Nc2cc(C)on2)n1.
What is the InChIKey of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is AZVFXHQFBOQXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-9-7-10(2)17-14(16-9)22-6-4-5-15-13(20)18-12-8-11(3)21-19-12/h7-8H,4-6H2,1-3H3,(H2,15,18,19,20).
What are the key properties of 1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 321.41 g/mol, XLogP of 2.69, 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-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 18584309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).