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

C21H19N5O5 — CID 3237906

IUPACmethyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1
InChIInChI=1S/C21H19N5O5/c1-11-4-6-12(7-5-11)19(28)16-17(20(29)31-3)22-21-23-24-25-26(21)18(16)13-8-9-14(27)15(10-13)30-2/h4-10,18,27H,1-3H3,(H,22,23,25)
InChIKeyRIRHHQOTXQHHSN-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.02
Rot. Bonds5

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

methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 3237906) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID3237906
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Namemethyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1
InChIInChI=1S/C21H19N5O5/c1-11-4-6-12(7-5-11)19(28)16-17(20(29)31-3)22-21-23-24-25-26(21)18(16)13-8-9-14(27)15(10-13)30-2/h4-10,18,27H,1-3H3,(H,22,23,25)
InChIKeyRIRHHQOTXQHHSN-UHFFFAOYSA-N
XLogP2.02
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

CID 3242333
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CID 3238520
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CID 3240244
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CID 3245277
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CID 3237680
CID 3237680
CID 135419084
CID 135419084
CID 135515086
CID 135515086
CID 2767746
CID 2767746
CID 2983950
CID 2983950
CID 155288962
CID 155288962
CID 4902943
CID 4902943
CID 135731932
CID 135731932

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 3237906) is methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(4-hydroxy-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(c2ccc(O)c(OC)c2)n2nnnc2N1.
What is the InChIKey of methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is RIRHHQOTXQHHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-11-4-6-12(7-5-11)19(28)16-17(20(29)31-3)22-21-23-24-25-26(21)18(16)13-8-9-14(27)15(10-13)30-2/h4-10,18,27H,1-3H3,(H,22,23,25).
What are the key properties of methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-hydroxy-3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 3237906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).