(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate

C16H12N2O6 — CID 20946589

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCc1cc2nc(COC(=O)c3ccc4c(c3)OCO4)cc(=O)n2o1
InChIInChI=1S/C16H12N2O6/c1-9-4-14-17-11(6-15(19)18(14)24-9)7-21-16(20)10-2-3-12-13(5-10)23-8-22-12/h2-6H,7-8H2,1H3
InChIKeyFABMCAWBXUOOOY-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.68
Rot. Bonds3

About (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 20946589) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID20946589
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCc1cc2nc(COC(=O)c3ccc4c(c3)OCO4)cc(=O)n2o1
InChIInChI=1S/C16H12N2O6/c1-9-4-14-17-11(6-15(19)18(14)24-9)7-21-16(20)10-2-3-12-13(5-10)23-8-22-12/h2-6H,7-8H2,1H3
InChIKeyFABMCAWBXUOOOY-UHFFFAOYSA-N
XLogP1.68
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7906517
[2-(2-Methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl 2H-1,3-benzodioxole-5-carboxylate
CID 16026950
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2469055
{2-Ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2H-1,3-benzodioxole-5-carboxylate
CID 8005015
[2-(2-Methoxyethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl 2H-1,3-benzodioxole-5-carboxylate
CID 16026704
[2-(2-Ethoxyethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl 2H-1,3-benzodioxole-5-carboxylate
CID 16026744
[5-Oxo-2-(propan-2-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl 2H-1,3-benzodioxole-5-carboxylate
CID 16026896
{2-Butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2H-1,3-benzodioxole-5-carboxylate
CID 16026984
{5-Oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2H-1,3-benzodioxole-5-carboxylate
CID 16027002
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7542886
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 7680304
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 8186339

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate (CID 20946589) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate is Cc1cc2nc(COC(=O)c3ccc4c(c3)OCO4)cc(=O)n2o1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is FABMCAWBXUOOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-9-4-14-17-11(6-15(19)18(14)24-9)7-21-16(20)10-2-3-12-13(5-10)23-8-22-12/h2-6H,7-8H2,1H3.
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 20946589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).