methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C19H13BrFN5O3 — CID 137075652

IUPACmethyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc(F)c2)n2nnnc2N1
InChIInChI=1S/C19H13BrFN5O3/c1-29-18(28)15-14(17(27)10-5-7-12(20)8-6-10)16(11-3-2-4-13(21)9-11)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyOYAHKIRRENDRNR-INIZCTEOSA-N
MW458.25 g/mol
LogP2.90
Rot. Bonds4

About methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075652) has the molecular formula C19H13BrFN5O3 and a molecular weight of 458.25 g/mol. Its IUPAC name is methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075652
Molecular FormulaC19H13BrFN5O3
Molecular Weight458.25 g/mol
Exact Mass457.02
IUPAC Namemethyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc(F)c2)n2nnnc2N1
InChIInChI=1S/C19H13BrFN5O3/c1-29-18(28)15-14(17(27)10-5-7-12(20)8-6-10)16(11-3-2-4-13(21)9-11)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyOYAHKIRRENDRNR-INIZCTEOSA-N
XLogP2.90
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075684
methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135648774
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
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4129817
methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2979271
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075592
methyl (7S)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075643
methyl (7R)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075642
methyl (7R)-6-(4-methylbenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121760

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075652) is methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc(F)c2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is OYAHKIRRENDRNR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13BrFN5O3/c1-29-18(28)15-14(17(27)10-5-7-12(20)8-6-10)16(11-3-2-4-13(21)9-11)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 458.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).