1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C20H24N8O2 — CID 122346686

IUPAC1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Cn4cncn4)CC3)n2)cc1
InChIInChI=1S/C20H24N8O2/c1-15-11-18(24-16-3-5-17(30-2)6-4-16)25-20(23-15)27-9-7-26(8-10-27)19(29)12-28-14-21-13-22-28/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,23,24,25)
InChIKeyFHVLNHJJEPMPMM-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.48
Rot. Bonds6

About 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 122346686) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID122346686
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Cn4cncn4)CC3)n2)cc1
InChIInChI=1S/C20H24N8O2/c1-15-11-18(24-16-3-5-17(30-2)6-4-16)25-20(23-15)27-9-7-26(8-10-27)19(29)12-28-14-21-13-22-28/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,23,24,25)
InChIKeyFHVLNHJJEPMPMM-UHFFFAOYSA-N
XLogP1.48
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122346610
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122346612
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 56797756
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
2-[2-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 122346449
(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346657
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 122346686) is 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Cn4cncn4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is FHVLNHJJEPMPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-15-11-18(24-16-3-5-17(30-2)6-4-16)25-20(23-15)27-9-7-26(8-10-27)19(29)12-28-14-21-13-22-28/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 408.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 122346686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).