prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C17H19N5O4 — CID 3241224

IUPACprop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC
InChIInChI=1S/C17H19N5O4/c1-5-9-26-16(23)13-10(2)18-17-19-20-21-22(17)14(13)11-7-6-8-12(24-3)15(11)25-4/h5-8,14H,1,9H2,2-4H3,(H,18,19,21)
InChIKeyKSVUWLXMJUZPOB-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.71
Rot. Bonds6

About prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3241224) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3241224
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Nameprop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC
InChIInChI=1S/C17H19N5O4/c1-5-9-26-16(23)13-10(2)18-17-19-20-21-22(17)14(13)11-7-6-8-12(24-3)15(11)25-4/h5-8,14H,1,9H2,2-4H3,(H,18,19,21)
InChIKeyKSVUWLXMJUZPOB-UHFFFAOYSA-N
XLogP1.71
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3241224) is prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC.
What is the InChIKey of prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KSVUWLXMJUZPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-5-9-26-16(23)13-10(2)18-17-19-20-21-22(17)14(13)11-7-6-8-12(24-3)15(11)25-4/h5-8,14H,1,9H2,2-4H3,(H,18,19,21).
What are the key properties of prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3241224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).