N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C36H34FN5O2S — CID 135792671

IUPACN-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(OCCc3ccccc3)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C36H34FN5O2S/c1-23-10-9-15-31(24(23)2)39-34(43)32-25(3)38-35-40-36(45-22-28-13-7-8-14-30(28)37)41-42(35)33(32)27-16-18-29(19-17-27)44-21-20-26-11-5-4-6-12-26/h4-19,33H,20-22H2,1-3H3,(H,39,43)(H,38,40,41)
InChIKeyYYNDVIYXKQFSQQ-UHFFFAOYSA-N
MW619.77 g/mol
LogP7.88
Rot. Bonds10

About N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792671) has the molecular formula C36H34FN5O2S and a molecular weight of 619.77 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135792671
Molecular FormulaC36H34FN5O2S
Molecular Weight619.77 g/mol
Exact Mass619.24
IUPAC NameN-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(OCCc3ccccc3)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C36H34FN5O2S/c1-23-10-9-15-31(24(23)2)39-34(43)32-25(3)38-35-40-36(45-22-28-13-7-8-14-30(28)37)41-42(35)33(32)27-16-18-29(19-17-27)44-21-20-26-11-5-4-6-12-26/h4-19,33H,20-22H2,1-3H3,(H,39,43)(H,38,40,41)
InChIKeyYYNDVIYXKQFSQQ-UHFFFAOYSA-N
XLogP7.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-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

N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792663
2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793208
7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792684
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792570
2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793197
2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610775
2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793199
7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792607
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663375
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792599
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610784
2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793136

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792671) is N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(OCCc3ccccc3)cc2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YYNDVIYXKQFSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O2S/c1-23-10-9-15-31(24(23)2)39-34(43)32-25(3)38-35-40-36(45-22-28-13-7-8-14-30(28)37)41-42(35)33(32)27-16-18-29(19-17-27)44-21-20-26-11-5-4-6-12-26/h4-19,33H,20-22H2,1-3H3,(H,39,43)(H,38,40,41).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 619.77 g/mol, XLogP of 7.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).