2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C24H27N5O — CID 53044332

IUPAC2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(NCc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)c1C
InChIInChI=1S/C24H27N5O/c1-15-7-6-8-20(16(15)2)25-14-19-13-21(30)29-23(26-19)27-22(28-29)17-9-11-18(12-10-17)24(3,4)5/h6-13,25H,14H2,1-5H3,(H,26,27,28)
InChIKeyHIOIOAOJVPUBDT-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.61
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53044332) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53044332
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(NCc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)c1C
InChIInChI=1S/C24H27N5O/c1-15-7-6-8-20(16(15)2)25-14-19-13-21(30)29-23(26-19)27-22(28-29)17-9-11-18(12-10-17)24(3,4)5/h6-13,25H,14H2,1-5H3,(H,26,27,28)
InChIKeyHIOIOAOJVPUBDT-UHFFFAOYSA-N
XLogP4.61
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613969
2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 146052201
2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044370
5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155553498
2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 90823319
5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
CID 143995106
2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53045555
5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044341
5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208041
5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448010
5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 143995274

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53044332) is 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cccc(NCc2cc(=O)n3[nH]c(-c4ccc(C(C)(C)C)cc4)nc3n2)c1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HIOIOAOJVPUBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-15-7-6-8-20(16(15)2)25-14-19-13-21(30)29-23(26-19)27-22(28-29)17-9-11-18(12-10-17)24(3,4)5/h6-13,25H,14H2,1-5H3,(H,26,27,28).
What are the key properties of 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 401.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53044332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).