6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one

C14H10ClN3O3 — CID 58181118

IUPAC6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1nc(Cl)cc(C(=O)c2cc(C)c3[nH]c(=O)oc3c2)n1
InChIInChI=1S/C14H10ClN3O3/c1-6-3-8(4-10-12(6)18-14(20)21-10)13(19)9-5-11(15)17-7(2)16-9/h3-5H,1-2H3,(H,18,20)
InChIKeyCUBUFRHYTAURRB-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.41
Rot. Bonds2

About 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one

6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 58181118) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one
PubChem CID58181118
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1nc(Cl)cc(C(=O)c2cc(C)c3[nH]c(=O)oc3c2)n1
InChIInChI=1S/C14H10ClN3O3/c1-6-3-8(4-10-12(6)18-14(20)21-10)13(19)9-5-11(15)17-7(2)16-9/h3-5H,1-2H3,(H,18,20)
InChIKeyCUBUFRHYTAURRB-UHFFFAOYSA-N
XLogP2.41
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.41
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-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one (CID 58181118) is 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one is Cc1nc(Cl)cc(C(=O)c2cc(C)c3[nH]c(=O)oc3c2)n1.
What is the InChIKey of 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is CUBUFRHYTAURRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-6-3-8(4-10-12(6)18-14(20)21-10)13(19)9-5-11(15)17-7(2)16-9/h3-5H,1-2H3,(H,18,20).
What are the key properties of 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one?
6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 303.71 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 58181118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).