5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H19N5O2 — CID 53044382

IUPAC5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(NCc2cc(=O)n3[nH]c(-c4cccc(C)c4)nc3n2)cc1
InChIInChI=1S/C20H19N5O2/c1-13-4-3-5-14(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-15-6-8-17(27-2)9-7-15/h3-11,21H,12H2,1-2H3,(H,22,23,24)
InChIKeyBAXHSCQOTVFXJU-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.01
Rot. Bonds5

About 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53044382) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53044382
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(NCc2cc(=O)n3[nH]c(-c4cccc(C)c4)nc3n2)cc1
InChIInChI=1S/C20H19N5O2/c1-13-4-3-5-14(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-15-6-8-17(27-2)9-7-15/h3-11,21H,12H2,1-2H3,(H,22,23,24)
InChIKeyBAXHSCQOTVFXJU-UHFFFAOYSA-N
XLogP3.01
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613969
2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044370
5-[(4-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613955
5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91397059
5-methyl-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 22433725
5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208005
5-[(4-but-3-en-2-ylanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91091820
2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53045555
2-(4-tert-butylphenyl)-5-[(3,4-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53003235
5-[(3,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53045592
5-[(2,4-dimethylanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208004
2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044332

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53044382) is 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(NCc2cc(=O)n3[nH]c(-c4cccc(C)c4)nc3n2)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BAXHSCQOTVFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-13-4-3-5-14(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-15-6-8-17(27-2)9-7-15/h3-11,21H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 361.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53044382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).