7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C23H25BrN6O3 — CID 135827221

IUPAC7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21
InChIInChI=1S/C23H25BrN6O3/c1-4-5-12-33-18-11-10-15(24)13-16(18)21-20(14(2)25-23-27-28-29-30(21)23)22(31)26-17-8-6-7-9-19(17)32-3/h6-11,13,21H,4-5,12H2,1-3H3,(H,26,31)(H,25,27,29)
InChIKeyRIGKCPPOQCFROO-UHFFFAOYSA-N
MW513.40 g/mol
LogP4.55
Rot. Bonds8

About 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135827221) has the molecular formula C23H25BrN6O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135827221
Molecular FormulaC23H25BrN6O3
Molecular Weight513.40 g/mol
Exact Mass512.12
IUPAC Name7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21
InChIInChI=1S/C23H25BrN6O3/c1-4-5-12-33-18-11-10-15(24)13-16(18)21-20(14(2)25-23-27-28-29-30(21)23)22(31)26-17-8-6-7-9-19(17)32-3/h6-11,13,21H,4-5,12H2,1-3H3,(H,26,31)(H,25,27,29)
InChIKeyRIGKCPPOQCFROO-UHFFFAOYSA-N
XLogP4.55
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135939877
7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826053
7-(5-bromo-2-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805339
(7S)-7-(5-bromo-2-propoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761516
7-(5-bromo-2-propoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4172911
propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827215
7-(2-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827122
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842878
7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662614
(7R)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181499
(7S)-7-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178876
propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135880198

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135827221) is 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21.
What is the InChIKey of 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RIGKCPPOQCFROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O3/c1-4-5-12-33-18-11-10-15(24)13-16(18)21-20(14(2)25-23-27-28-29-30(21)23)22(31)26-17-8-6-7-9-19(17)32-3/h6-11,13,21H,4-5,12H2,1-3H3,(H,26,31)(H,25,27,29).
What are the key properties of 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 513.40 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135827221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).