2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride

C21H29ClN6O — CID 146052198

IUPAC2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
SMILESCN1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)CC1.Cl
InChIInChI=1S/C21H28N6O.ClH/c1-21(2,3)16-7-5-15(6-8-16)19-23-20-22-17(13-18(28)27(20)24-19)14-26-11-9-25(4)10-12-26;/h5-8,13H,9-12,14H2,1-4H3,(H,22,23,24);1H
InChIKeyVLXMOIAQEBKWGS-UHFFFAOYSA-N
MW416.96 g/mol
LogP2.55
Rot. Bonds3

About 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride

2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (PubChem CID 146052198) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
PubChem CID146052198
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC Name2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
SMILESCN1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)CC1.Cl
InChIInChI=1S/C21H28N6O.ClH/c1-21(2,3)16-7-5-15(6-8-16)19-23-20-22-17(13-18(28)27(20)24-19)14-26-11-9-25(4)10-12-26;/h5-8,13H,9-12,14H2,1-4H3,(H,22,23,24);1H
InChIKeyVLXMOIAQEBKWGS-UHFFFAOYSA-N
XLogP2.55
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 146052201
2-(4-fluorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 146052426
5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613940
2-phenyl-5-[(4-phenylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613912
2-(4-chlorophenyl)-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613938
2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044332
2-(4-tert-butylphenyl)-5-[(3,4-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53003235
2-phenyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044274
5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613969
5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448326
5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613955
5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 90823688

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (CID 146052198) is 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is CN1CCN(Cc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)CC1.Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The InChIKey is VLXMOIAQEBKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.ClH/c1-21(2,3)16-7-5-15(6-8-16)19-23-20-22-17(13-18(28)27(20)24-19)14-26-11-9-25(4)10-12-26;/h5-8,13H,9-12,14H2,1-4H3,(H,22,23,24);1H.
What are the key properties of 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride has a molecular weight of 416.96 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 146052198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).