methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C20H16FN5O4 — CID 155288962

IUPACmethyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(c2ccccc2F)n2nnnc2N1
InChIInChI=1S/C20H16FN5O4/c1-29-12-9-7-11(8-10-12)18(27)15-16(19(28)30-2)22-20-23-24-25-26(20)17(15)13-5-3-4-6-14(13)21/h3-10,17H,1-2H3,(H,22,23,25)
InChIKeyGTJMZNQXICWNIM-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.15
Rot. Bonds5

About methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 155288962) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID155288962
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Namemethyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(c2ccccc2F)n2nnnc2N1
InChIInChI=1S/C20H16FN5O4/c1-29-12-9-7-11(8-10-12)18(27)15-16(19(28)30-2)22-20-23-24-25-26(20)17(15)13-5-3-4-6-14(13)21/h3-10,17H,1-2H3,(H,22,23,25)
InChIKeyGTJMZNQXICWNIM-UHFFFAOYSA-N
XLogP2.15
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-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 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
Methyl 6-acetyl-7-[4-(methoxycarbonyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3241364
Methyl 7-[4-(benzoyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3241368
Methyl 6-benzoyl-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3237680
4-methoxy-N-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2930723
Cyclohexyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633603
Methyl 6-benzoyl-7-(4-methoxycarbonylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4682366
Methyl 4-[8-hydroxy-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
CID 4902488
Pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxylate
CID 3426370

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 155288962) is methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(OC)cc2)C(c2ccccc2F)n2nnnc2N1.
What is the InChIKey of methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is GTJMZNQXICWNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-29-12-9-7-11(8-10-12)18(27)15-16(19(28)30-2)22-20-23-24-25-26(20)17(15)13-5-3-4-6-14(13)21/h3-10,17H,1-2H3,(H,22,23,25).
What are the key properties of methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 409.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-fluorophenyl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 155288962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).