(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C20H19BrN6O — CID 136824299

IUPAC(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nnnc2N1
InChIInChI=1S/C20H19BrN6O/c1-11-7-8-16(12(2)9-11)23-19(28)17-13(3)22-20-24-25-26-27(20)18(17)14-5-4-6-15(21)10-14/h4-10,18H,1-3H3,(H,23,28)(H,22,24,26)/t18-/m0/s1
InChIKeyUVXPHCYRFZENJK-SFHVURJKSA-N
MW439.32 g/mol
LogP3.98
Rot. Bonds3

About (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136824299) has the molecular formula C20H19BrN6O and a molecular weight of 439.32 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136824299
Molecular FormulaC20H19BrN6O
Molecular Weight439.32 g/mol
Exact Mass438.08
IUPAC Name(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nnnc2N1
InChIInChI=1S/C20H19BrN6O/c1-11-7-8-16(12(2)9-11)23-19(28)17-13(3)22-20-24-25-26-27(20)18(17)14-5-4-6-15(21)10-14/h4-10,18H,1-3H3,(H,23,28)(H,22,24,26)/t18-/m0/s1
InChIKeyUVXPHCYRFZENJK-SFHVURJKSA-N
XLogP3.98
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679991
(7R)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136701384
N-(2,4-dimethylphenyl)-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827110
(7R)-7-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679987
7-(5-bromo-2-fluorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572468
N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135648645
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878473
7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826885
7-(5-bromo-2-propoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4172911
2-methoxyethyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633137
N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826817
N-(2,4-dimethylphenyl)-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5093430

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 136824299) is (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nnnc2N1.
What is the InChIKey of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UVXPHCYRFZENJK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19BrN6O/c1-11-7-8-16(12(2)9-11)23-19(28)17-13(3)22-20-24-25-26-27(20)18(17)14-5-4-6-15(21)10-14/h4-10,18H,1-3H3,(H,23,28)(H,22,24,26)/t18-/m0/s1.
What are the key properties of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 439.32 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136824299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).