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

C21H19N5O4 — CID 4129817

IUPACmethyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2cccc(OC)c2)n2nnnc2N1
InChIInChI=1S/C21H19N5O4/c1-12-7-9-13(10-8-12)19(27)16-17(20(28)30-3)22-21-23-24-25-26(21)18(16)14-5-4-6-15(11-14)29-2/h4-11,18H,1-3H3,(H,22,23,25)
InChIKeyQQKKNHHUFWEAGP-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.32
Rot. Bonds5

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

methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 4129817) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID4129817
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Namemethyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2cccc(OC)c2)n2nnnc2N1
InChIInChI=1S/C21H19N5O4/c1-12-7-9-13(10-8-12)19(27)16-17(20(28)30-3)22-21-23-24-25-26(21)18(16)14-5-4-6-15(11-14)29-2/h4-11,18H,1-3H3,(H,22,23,25)
InChIKeyQQKKNHHUFWEAGP-UHFFFAOYSA-N
XLogP2.32
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (7R)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562596
methyl (7S)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562597
methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121760
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075652
methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075957
methyl (7R)-7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859015
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414
methyl 7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4602471
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075968
methyl (7S)-6-(3-methoxybenzoyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075923

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 4129817) is methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2cccc(OC)c2)n2nnnc2N1.
What is the InChIKey of methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is QQKKNHHUFWEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-12-7-9-13(10-8-12)19(27)16-17(20(28)30-3)22-21-23-24-25-26(21)18(16)14-5-4-6-15(11-14)29-2/h4-11,18H,1-3H3,(H,22,23,25).
What are the key properties of methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 4129817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).