7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C21H28N6O — CID 51585086

IUPAC7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCc1ccc([C@H](CNC(=O)c2cc(C(C)(C)C)n3ncnc3n2)N(C)C)cc1
InChIInChI=1S/C21H28N6O/c1-14-7-9-15(10-8-14)17(26(5)6)12-22-19(28)16-11-18(21(2,3)4)27-20(25-16)23-13-24-27/h7-11,13,17H,12H2,1-6H3,(H,22,28)/t17-/m0/s1
InChIKeyNSSHBEQZWSQENG-KRWDZBQOSA-N
MW380.50 g/mol
LogP2.76
Rot. Bonds5

About 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 51585086) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID51585086
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCc1ccc([C@H](CNC(=O)c2cc(C(C)(C)C)n3ncnc3n2)N(C)C)cc1
InChIInChI=1S/C21H28N6O/c1-14-7-9-15(10-8-14)17(26(5)6)12-22-19(28)16-11-18(21(2,3)4)27-20(25-16)23-13-24-27/h7-11,13,17H,12H2,1-6H3,(H,22,28)/t17-/m0/s1
InChIKeyNSSHBEQZWSQENG-KRWDZBQOSA-N
XLogP2.76
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-1-(4-methylphenyl)-N'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine
CID 138988417
7-tert-butyl-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 51591882
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 47082065
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 45132897
2-amino-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methylpropanamide
CID 119859431
2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119859473
7-tert-butyl-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 154795343
3-acetyl-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 74239195
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 74236464
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 95156376
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
CID 97342015
N-[(2R)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 26833910

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 51585086) is 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is Cc1ccc([C@H](CNC(=O)c2cc(C(C)(C)C)n3ncnc3n2)N(C)C)cc1.
What is the InChIKey of 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is NSSHBEQZWSQENG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14-7-9-15(10-8-14)17(26(5)6)12-22-19(28)16-11-18(21(2,3)4)27-20(25-16)23-13-24-27/h7-11,13,17H,12H2,1-6H3,(H,22,28)/t17-/m0/s1.
What are the key properties of 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 51585086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).