(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C22H24N6O2 — CID 135849038

IUPAC(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C22H24N6O2/c1-3-4-14-30-18-12-10-16(11-13-18)20-19(15(2)23-22-25-26-27-28(20)22)21(29)24-17-8-6-5-7-9-17/h5-13,20H,3-4,14H2,1-2H3,(H,24,29)(H,23,25,27)/t20-/m1/s1
InChIKeyPVQMMAQQPFPVDS-HXUWFJFHSA-N
MW404.47 g/mol
LogP3.78
Rot. Bonds7

About (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135849038) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135849038
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C22H24N6O2/c1-3-4-14-30-18-12-10-16(11-13-18)20-19(15(2)23-22-25-26-27-28(20)22)21(29)24-17-8-6-5-7-9-17/h5-13,20H,3-4,14H2,1-2H3,(H,24,29)(H,23,25,27)/t20-/m1/s1
InChIKeyPVQMMAQQPFPVDS-HXUWFJFHSA-N
XLogP3.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827122
5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805315
N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662169
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
(7R)-7-(4-hexoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135816798
methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 1192308
N-(2,4-dimethylphenyl)-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826937
5-methyl-N-(4-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805304
(7S)-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192300
(7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1289989
propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826931
(7R)-N-(4-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136728526

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135849038) is (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1.
What is the InChIKey of (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PVQMMAQQPFPVDS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-4-14-30-18-12-10-16(11-13-18)20-19(15(2)23-22-25-26-27-28(20)22)21(29)24-17-8-6-5-7-9-17/h5-13,20H,3-4,14H2,1-2H3,(H,24,29)(H,23,25,27)/t20-/m1/s1.
What are the key properties of (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135849038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).