6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one

C15H13ClN2O4 — CID 177025368

IUPAC6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc(OCc3cnc(Cl)nc3)ccc2O1
InChIInChI=1S/C15H13ClN2O4/c1-15(2)21-12-4-3-10(5-11(12)13(19)22-15)20-8-9-6-17-14(16)18-7-9/h3-7H,8H2,1-2H3
InChIKeyKKYLWEYWTBULML-UHFFFAOYSA-N
MW320.73 g/mol
LogP2.99
Rot. Bonds3

About 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one

6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 177025368) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID177025368
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc(OCc3cnc(Cl)nc3)ccc2O1
InChIInChI=1S/C15H13ClN2O4/c1-15(2)21-12-4-3-10(5-11(12)13(19)22-15)20-8-9-6-17-14(16)18-7-9/h3-7H,8H2,1-2H3
InChIKeyKKYLWEYWTBULML-UHFFFAOYSA-N
XLogP2.99
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one (CID 177025368) is 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one is CC1(C)OC(=O)c2cc(OCc3cnc(Cl)nc3)ccc2O1.
What is the InChIKey of 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is KKYLWEYWTBULML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-15(2)21-12-4-3-10(5-11(12)13(19)22-15)20-8-9-6-17-14(16)18-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one?
6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 320.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloropyrimidin-5-yl)methoxy]-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 177025368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).