(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H20BrN5O2S — CID 136761810

IUPAC(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O2S/c1-12-17(19(28)24-15-6-4-5-7-16(15)29-2)18(13-8-10-14(22)11-9-13)27-20(23-12)25-21(26-27)30-3/h4-11,18H,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyOARSXUCYXQYXOB-GOSISDBHSA-N
MW486.40 g/mol
LogP4.70
Rot. Bonds5

About (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136761810) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136761810
Molecular FormulaC21H20BrN5O2S
Molecular Weight486.40 g/mol
Exact Mass485.05
IUPAC Name(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O2S/c1-12-17(19(28)24-15-6-4-5-7-16(15)29-2)18(13-8-10-14(22)11-9-13)27-20(23-12)25-21(26-27)30-3/h4-11,18H,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyOARSXUCYXQYXOB-GOSISDBHSA-N
XLogP4.70
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135830531
(7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136727457
7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676689
(7R)-7-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865098
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419092
(7R)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136880289
(7R)-2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720245
(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824352
(7R)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810933
7-(4-bromophenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660295
7-(4-fluorophenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723315
(7S)-2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883158

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136761810) is (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OARSXUCYXQYXOB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c1-12-17(19(28)24-15-6-4-5-7-16(15)29-2)18(13-8-10-14(22)11-9-13)27-20(23-12)25-21(26-27)30-3/h4-11,18H,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1.
What are the key properties of (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 486.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136761810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).