methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C14H12ClN5O4 — CID 3163235

IUPACmethyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2C1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C14H12ClN5O4/c1-6-11(13(21)22-2)12(20-14(16-6)17-18-19-20)7-3-9-10(4-8(7)15)24-5-23-9/h3-4,12H,5H2,1-2H3,(H,16,17,19)
InChIKeyKKANOMNCZXZNIW-UHFFFAOYSA-N
MW349.73 g/mol
LogP1.52
Rot. Bonds2

About methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3163235) has the molecular formula C14H12ClN5O4 and a molecular weight of 349.73 g/mol. Its IUPAC name is methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3163235
Molecular FormulaC14H12ClN5O4
Molecular Weight349.73 g/mol
Exact Mass349.06
IUPAC Namemethyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nnnn2C1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C14H12ClN5O4/c1-6-11(13(21)22-2)12(20-14(16-6)17-18-19-20)7-3-9-10(4-8(7)15)24-5-23-9/h3-4,12H,5H2,1-2H3,(H,16,17,19)
InChIKeyKKANOMNCZXZNIW-UHFFFAOYSA-N
XLogP1.52
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135740607
methyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696129
2-methoxyethyl (7S)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776670
methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
methyl (7S)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759567
methyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696125
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776742
(7S)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 696413
methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2979271
methyl (7S)-7-(2-bromo-5-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135905050
methyl (7S)-6-(4-chlorobenzoyl)-7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075615

Frequently Asked Questions

What is the IUPAC name of methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3163235) is methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nnnn2C1c1cc2c(cc1Cl)OCO2.
What is the InChIKey of methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KKANOMNCZXZNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O4/c1-6-11(13(21)22-2)12(20-14(16-6)17-18-19-20)7-3-9-10(4-8(7)15)24-5-23-9/h3-4,12H,5H2,1-2H3,(H,16,17,19).
What are the key properties of methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 349.73 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3163235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).