2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide

C26H28ClN5O — CID 50750053

IUPAC2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2C)cc1Cl
InChIInChI=1S/C26H28ClN5O/c1-15-7-12-20(13-22(15)27)29-23(33)14-21-16(2)28-25-30-24(31-32(25)17(21)3)18-8-10-19(11-9-18)26(4,5)6/h7-13H,14H2,1-6H3,(H,29,33)
InChIKeyMROZMNRGIRUXPA-UHFFFAOYSA-N
MW462.00 g/mol
LogP5.85
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 50750053) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID50750053
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2c(C)nc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2C)cc1Cl
InChIInChI=1S/C26H28ClN5O/c1-15-7-12-20(13-22(15)27)29-23(33)14-21-16(2)28-25-30-24(31-32(25)17(21)3)18-8-10-19(11-9-18)26(4,5)6/h7-13H,14H2,1-6H3,(H,29,33)
InChIKeyMROZMNRGIRUXPA-UHFFFAOYSA-N
XLogP5.85
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide
CID 50750206
2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide
CID 50749964
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50749946
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylphenyl)acetamide
CID 50750096
N-(3-chloro-4-methylphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863596
2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 50750287
2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 50750226
N-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 50750197
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9043043
2-[[6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5059571
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
2-(2-cyclohexyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 50750150

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 50750053) is 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2c(C)nc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2C)cc1Cl.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is MROZMNRGIRUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-15-7-12-20(13-22(15)27)29-23(33)14-21-16(2)28-25-30-24(31-32(25)17(21)3)18-8-10-19(11-9-18)26(4,5)6/h7-13H,14H2,1-6H3,(H,29,33).
What are the key properties of 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 462.00 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 50750053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).