6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one

C15H12ClN3O3 — CID 86663916

IUPAC6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1cc(Oc2cc(Cl)nc(C3CC3)n2)cc2oc(=O)[nH]c12
InChIInChI=1S/C15H12ClN3O3/c1-7-4-9(5-10-13(7)19-15(20)22-10)21-12-6-11(16)17-14(18-12)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,19,20)
InChIKeyXNUYAECQHVKVDF-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.54
Rot. Bonds3

About 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one

6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 86663916) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one
PubChem CID86663916
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1cc(Oc2cc(Cl)nc(C3CC3)n2)cc2oc(=O)[nH]c12
InChIInChI=1S/C15H12ClN3O3/c1-7-4-9(5-10-13(7)19-15(20)22-10)21-12-6-11(16)17-14(18-12)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,19,20)
InChIKeyXNUYAECQHVKVDF-UHFFFAOYSA-N
XLogP3.54
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one (CID 86663916) is 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one is Cc1cc(Oc2cc(Cl)nc(C3CC3)n2)cc2oc(=O)[nH]c12.
What is the InChIKey of 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is XNUYAECQHVKVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-7-4-9(5-10-13(7)19-15(20)22-10)21-12-6-11(16)17-14(18-12)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,19,20).
What are the key properties of 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one?
6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 317.73 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 86663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).