[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H22N8O — CID 50929302

IUPAC[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C19H22N8O/c1-13-4-5-15(12-14(13)2)22-17-16(23-25-24-17)18(28)26-8-10-27(11-9-26)19-20-6-3-7-21-19/h3-7,12H,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyRJQSVZWSQBVAQG-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.92
Rot. Bonds4

About [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 50929302) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID50929302
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C19H22N8O/c1-13-4-5-15(12-14(13)2)22-17-16(23-25-24-17)18(28)26-8-10-27(11-9-26)19-20-6-3-7-21-19/h3-7,12H,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyRJQSVZWSQBVAQG-UHFFFAOYSA-N
XLogP1.92
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 50929301
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 50929310
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
CID 50929299
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41299438
[4-(4-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109216304
N-(3,4-dimethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112923972
(4,5-dimethyl-1H-pyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110854966
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
N-(3,4-dimethylphenyl)-6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112924034
(5-methyl-1H-indazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 78858969
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 50929302) is [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3ncccn3)CC2)cc1C.
What is the InChIKey of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is RJQSVZWSQBVAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c1-13-4-5-15(12-14(13)2)22-17-16(23-25-24-17)18(28)26-8-10-27(11-9-26)19-20-6-3-7-21-19/h3-7,12H,8-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 378.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 50929302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).