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

C21H19N5O5 — CID 3242333

IUPACmethyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(OC)c(OC)c2)Nc2nnnn21
InChIInChI=1S/C21H19N5O5/c1-29-14-10-9-13(11-15(14)30-2)17-16(19(27)12-7-5-4-6-8-12)18(20(28)31-3)26-21(22-17)23-24-25-26/h4-11,17H,1-3H3,(H,22,23,25)
InChIKeyYKOUOUURKCEEMA-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.12
Rot. Bonds6

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

methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 3242333) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID3242333
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Namemethyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(OC)c(OC)c2)Nc2nnnn21
InChIInChI=1S/C21H19N5O5/c1-29-14-10-9-13(11-15(14)30-2)17-16(19(27)12-7-5-4-6-8-12)18(20(28)31-3)26-21(22-17)23-24-25-26/h4-11,17H,1-3H3,(H,22,23,25)
InChIKeyYKOUOUURKCEEMA-UHFFFAOYSA-N
XLogP2.12
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3237906
Methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3238520
Methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-5-carboxylate
CID 3240244
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318
Methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3245277
Methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3237680
6-Cyclohexyl 2-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate
CID 3239249
methyl 9-(3-ethoxy-4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 4448641
1-(7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 2917796
Benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2983950
Methyl 6-(4-methoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 155288962
5-(3,4-Dimethoxyphenyl)-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135591361

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate (CID 3242333) is methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(OC)c(OC)c2)Nc2nnnn21.
What is the InChIKey of methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is YKOUOUURKCEEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-29-14-10-9-13(11-15(14)30-2)17-16(19(27)12-7-5-4-6-8-12)18(20(28)31-3)26-21(22-17)23-24-25-26/h4-11,17H,1-3H3,(H,22,23,25).
What are the key properties of methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 3242333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).