methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C19H15N5O4 — CID 137059308

IUPACmethyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)cc2)n2nnnc2N1
InChIInChI=1S/C19H15N5O4/c1-28-18(27)15-14(17(26)12-5-3-2-4-6-12)16(11-7-9-13(25)10-8-11)24-19(20-15)21-22-23-24/h2-10,16,25H,1H3,(H,20,21,23)/t16-/m1/s1
InChIKeyNOTFGOIFUAAUPI-MRXNPFEDSA-N
MW377.36 g/mol
LogP1.70
Rot. Bonds4

About methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137059308) has the molecular formula C19H15N5O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137059308
Molecular FormulaC19H15N5O4
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC Namemethyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)cc2)n2nnnc2N1
InChIInChI=1S/C19H15N5O4/c1-28-18(27)15-14(17(26)12-5-3-2-4-6-12)16(11-7-9-13(25)10-8-11)24-19(20-15)21-22-23-24/h2-10,16,25H,1H3,(H,20,21,23)/t16-/m1/s1
InChIKeyNOTFGOIFUAAUPI-MRXNPFEDSA-N
XLogP1.70
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075684
methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3995023
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075968
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075592
methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136874903
methyl (7S)-7-(4-chlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 1499569
methyl (7S)-7-phenyl-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135740503
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

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137059308) is methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)cc2)n2nnnc2N1.
What is the InChIKey of methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is NOTFGOIFUAAUPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15N5O4/c1-28-18(27)15-14(17(26)12-5-3-2-4-6-12)16(11-7-9-13(25)10-8-11)24-19(20-15)21-22-23-24/h2-10,16,25H,1H3,(H,20,21,23)/t16-/m1/s1.
What are the key properties of methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137059308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).