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

C22H21N5O5 — CID 3238520

IUPACmethyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(OC)c(OC)c2)n2nnnc2N1
InChIInChI=1S/C22H21N5O5/c1-12-5-7-13(8-6-12)20(28)17-18(21(29)32-4)23-22-24-25-26-27(22)19(17)14-9-10-15(30-2)16(11-14)31-3/h5-11,19H,1-4H3,(H,23,24,26)
InChIKeyVVUNQAVMCQPTOU-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.32
Rot. Bonds6

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

methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 3238520) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID3238520
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Namemethyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(OC)c(OC)c2)n2nnnc2N1
InChIInChI=1S/C22H21N5O5/c1-12-5-7-13(8-6-12)20(28)17-18(21(29)32-4)23-22-24-25-26-27(22)19(17)14-9-10-15(30-2)16(11-14)31-3/h5-11,19H,1-4H3,(H,23,24,26)
InChIKeyVVUNQAVMCQPTOU-UHFFFAOYSA-N
XLogP2.32
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Methyl 6-benzoyl-5-(3,4-dimethoxyphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
CID 3242333
Methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3237906
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
Butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242930
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
4-[[9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanylmethyl]benzoic acid
CID 135515086
Methyl 7-(4-(difluoromethoxy)-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135798665
1-(7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 2917796

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 3238520) is methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(OC)c(OC)c2)n2nnnc2N1.
What is the InChIKey of methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is VVUNQAVMCQPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-12-5-7-13(8-6-12)20(28)17-18(21(29)32-4)23-22-24-25-26-27(22)19(17)14-9-10-15(30-2)16(11-14)31-3/h5-11,19H,1-4H3,(H,23,24,26).
What are the key properties of methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,4-dimethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 3238520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).