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

C19H14BrN5O4 — CID 137075684

IUPACmethyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(O)cc2)n2nnnc2N1
InChIInChI=1S/C19H14BrN5O4/c1-29-18(28)15-14(17(27)11-2-6-12(20)7-3-11)16(10-4-8-13(26)9-5-10)25-19(21-15)22-23-24-25/h2-9,16,26H,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyVHAHZLPTECRAKU-INIZCTEOSA-N
MW456.26 g/mol
LogP2.47
Rot. Bonds4

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

methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075684) has the molecular formula C19H14BrN5O4 and a molecular weight of 456.26 g/mol. Its IUPAC name is methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075684
Molecular FormulaC19H14BrN5O4
Molecular Weight456.26 g/mol
Exact Mass455.02
IUPAC Namemethyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(O)cc2)n2nnnc2N1
InChIInChI=1S/C19H14BrN5O4/c1-29-18(28)15-14(17(27)11-2-6-12(20)7-3-11)16(10-4-8-13(26)9-5-10)25-19(21-15)22-23-24-25/h2-9,16,26H,1H3,(H,21,22,24)/t16-/m0/s1
InChIKeyVHAHZLPTECRAKU-INIZCTEOSA-N
XLogP2.47
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075652
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)-7-(4-chlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 1499569
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
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 (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
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)-7-(4-methoxyphenyl)-6-(4-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075795

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075684) is methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(O)cc2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is VHAHZLPTECRAKU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14BrN5O4/c1-29-18(28)15-14(17(27)11-2-6-12(20)7-3-11)16(10-4-8-13(26)9-5-10)25-19(21-15)22-23-24-25/h2-9,16,26H,1H3,(H,21,22,24)/t16-/m0/s1.
What are the key properties of methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 456.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).