[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone

C20H22N6O2 — CID 112957750

IUPAC[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(Nc2nncc(N3CCN(C(=O)c4ccco4)CC3)n2)c(C)c1
InChIInChI=1S/C20H22N6O2/c1-14-5-6-16(15(2)12-14)22-20-23-18(13-21-24-20)25-7-9-26(10-8-25)19(27)17-4-3-11-28-17/h3-6,11-13H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyKIHSFWOUBQYKJW-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.79
Rot. Bonds4

About [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 112957750) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID112957750
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(Nc2nncc(N3CCN(C(=O)c4ccco4)CC3)n2)c(C)c1
InChIInChI=1S/C20H22N6O2/c1-14-5-6-16(15(2)12-14)22-20-23-18(13-21-24-20)25-7-9-26(10-8-25)19(27)17-4-3-11-28-17/h3-6,11-13H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyKIHSFWOUBQYKJW-UHFFFAOYSA-N
XLogP2.79
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

furan-2-yl-[4-[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
CID 112940523
5-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-3-amine
CID 112955328
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
furan-2-yl-[4-[3-(3-phenylpropylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]methanone
CID 112957733
[4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112953780
furan-2-yl-[4-[2-methyl-6-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112875479
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
furan-2-yl-[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 7178192
furan-2-yl-[4-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112890442
(2R)-N-(2,4-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 9431689
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 122351605

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 112957750) is [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1ccc(Nc2nncc(N3CCN(C(=O)c4ccco4)CC3)n2)c(C)c1.
What is the InChIKey of [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is KIHSFWOUBQYKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14-5-6-16(15(2)12-14)22-20-23-18(13-21-24-20)25-7-9-26(10-8-25)19(27)17-4-3-11-28-17/h3-6,11-13H,7-10H2,1-2H3,(H,22,23,24).
What are the key properties of [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 378.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,4-dimethylanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 112957750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).