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

C22H21N5O5 — CID 3245277

IUPACmethyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1cc(C2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O
InChIInChI=1S/C22H21N5O5/c1-4-32-16-11-14(9-10-15(16)28)19-17(20(29)13-7-5-12(2)6-8-13)18(21(30)31-3)23-22-24-25-26-27(19)22/h5-11,19,28H,4H2,1-3H3,(H,23,24,26)
InChIKeyREJUKMVQJLIIDK-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.41
Rot. Bonds6

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

methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 3245277) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID3245277
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Namemethyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOc1cc(C2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O
InChIInChI=1S/C22H21N5O5/c1-4-32-16-11-14(9-10-15(16)28)19-17(20(29)13-7-5-12(2)6-8-13)18(21(30)31-3)23-22-24-25-26-27(19)22/h5-11,19,28H,4H2,1-3H3,(H,23,24,26)
InChIKeyREJUKMVQJLIIDK-UHFFFAOYSA-N
XLogP2.41
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 3245277) is methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCOc1cc(C2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O.
What is the InChIKey of methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is REJUKMVQJLIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-4-32-16-11-14(9-10-15(16)28)19-17(20(29)13-7-5-12(2)6-8-13)18(21(30)31-3)23-22-24-25-26-27(19)22/h5-11,19,28H,4H2,1-3H3,(H,23,24,26).
What are the key properties of methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 3245277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).