1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea

C18H14N4O2 — CID 18475581

IUPAC1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea
SMILESCc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1
InChIInChI=1S/C18H14N4O2/c1-11-20-16-7-6-12(10-17(16)24-11)21-18(23)22-15-8-9-19-14-5-3-2-4-13(14)15/h2-10H,1H3,(H2,19,21,22,23)
InChIKeyLJELORUYGJCWMF-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.33
Rot. Bonds2

About 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea

1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea (PubChem CID 18475581) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea
PubChem CID18475581
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea
SMILESCc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1
InChIInChI=1S/C18H14N4O2/c1-11-20-16-7-6-12(10-17(16)24-11)21-18(23)22-15-8-9-19-14-5-3-2-4-13(14)15/h2-10H,1H3,(H2,19,21,22,23)
InChIKeyLJELORUYGJCWMF-UHFFFAOYSA-N
XLogP4.33
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea (CID 18475581) is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea is Cc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea?
The InChIKey is LJELORUYGJCWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-11-20-16-7-6-12(10-17(16)24-11)21-18(23)22-15-8-9-19-14-5-3-2-4-13(14)15/h2-10H,1H3,(H2,19,21,22,23).
What are the key properties of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea?
1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea has a molecular weight of 318.34 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-quinolin-4-ylurea is sourced from PubChem (CID 18475581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).