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

C29H28FN5OS — CID 135572525

IUPACN-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(F)cc2)n2nc(SCc3cccc(C)c3)nc2N1
InChIInChI=1S/C29H28FN5OS/c1-17-6-5-7-21(15-17)16-37-29-33-28-31-20(4)25(27(36)32-24-13-8-18(2)14-19(24)3)26(35(28)34-29)22-9-11-23(30)12-10-22/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyNDFJTCPBJDYQJF-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.56
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135572525) has the molecular formula C29H28FN5OS and a molecular weight of 513.64 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135572525
Molecular FormulaC29H28FN5OS
Molecular Weight513.64 g/mol
Exact Mass513.20
IUPAC NameN-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(F)cc2)n2nc(SCc3cccc(C)c3)nc2N1
InChIInChI=1S/C29H28FN5OS/c1-17-6-5-7-21(15-17)16-37-29-33-28-31-20(4)25(27(36)32-24-13-8-18(2)14-19(24)3)26(35(28)34-29)22-9-11-23(30)12-10-22/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)
InChIKeyNDFJTCPBJDYQJF-UHFFFAOYSA-N
XLogP6.56
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135572525) is N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(F)cc2)n2nc(SCc3cccc(C)c3)nc2N1.
What is the InChIKey of N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NDFJTCPBJDYQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5OS/c1-17-6-5-7-21(15-17)16-37-29-33-28-31-20(4)25(27(36)32-24-13-8-18(2)14-19(24)3)26(35(28)34-29)22-9-11-23(30)12-10-22/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34).
What are the key properties of N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135572525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).