1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

C11H12ClN5O2 — CID 138739382

IUPAC1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1onc(-c2ccccc2Cl)c1N(N)C(=O)NN
InChIInChI=1S/C11H12ClN5O2/c1-6-10(17(14)11(18)15-13)9(16-19-6)7-4-2-3-5-8(7)12/h2-5H,13-14H2,1H3,(H,15,18)
InChIKeyREVKFZAFMLNMGQ-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.57
Rot. Bonds2

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

1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (PubChem CID 138739382) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
PubChem CID138739382
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1onc(-c2ccccc2Cl)c1N(N)C(=O)NN
InChIInChI=1S/C11H12ClN5O2/c1-6-10(17(14)11(18)15-13)9(16-19-6)7-4-2-3-5-8(7)12/h2-5H,13-14H2,1H3,(H,15,18)
InChIKeyREVKFZAFMLNMGQ-UHFFFAOYSA-N
XLogP1.57
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The IUPAC name of 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (CID 138739382) is 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The canonical SMILES for 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is Cc1onc(-c2ccccc2Cl)c1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The InChIKey is REVKFZAFMLNMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-6-10(17(14)11(18)15-13)9(16-19-6)7-4-2-3-5-8(7)12/h2-5H,13-14H2,1H3,(H,15,18).
What are the key properties of 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea has a molecular weight of 281.70 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is sourced from PubChem (CID 138739382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).