methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate

C15H13N3O4 — CID 66778813

IUPACmethyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc3c(c2)OCO3)nc1C(=O)OC
InChIInChI=1S/C15H13N3O4/c1-3-9-12(15(19)20-2)17-14(18-13(9)16)8-4-5-10-11(6-8)22-7-21-10/h3-6H,1,7H2,2H3,(H2,16,17,18)
InChIKeyLPUHOJKTZLLLHX-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.88
Rot. Bonds3

About methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate

methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate (PubChem CID 66778813) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate
PubChem CID66778813
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Namemethyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc3c(c2)OCO3)nc1C(=O)OC
InChIInChI=1S/C15H13N3O4/c1-3-9-12(15(19)20-2)17-14(18-13(9)16)8-4-5-10-11(6-8)22-7-21-10/h3-6H,1,7H2,2H3,(H2,16,17,18)
InChIKeyLPUHOJKTZLLLHX-UHFFFAOYSA-N
XLogP1.88
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate (CID 66778813) is methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2ccc3c(c2)OCO3)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is LPUHOJKTZLLLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-3-9-12(15(19)20-2)17-14(18-13(9)16)8-4-5-10-11(6-8)22-7-21-10/h3-6H,1,7H2,2H3,(H2,16,17,18).
What are the key properties of methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 66778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).