1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine

C19H21F3N8 — CID 139358931

IUPAC1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine
SMILES[H]/N=C(\C=N\[H])C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
InChIInChI=1S/C19H21F3N8/c1-25-10-15(29-8-6-26-16(12-29)19(20,21)22)18-27-5-4-17(28-18)30-7-2-3-13(11-30)14(24)9-23/h4-6,9-10,12-13,23-24H,1-3,7-8,11H2/b15-10-,23-9+,24-14+
InChIKeyLOPVNWPWUROWRJ-BXAPGHEVSA-N
MW418.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine

1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine (PubChem CID 139358931) has the molecular formula C19H21F3N8 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine.

Molecular Properties

Compound Name1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine
PubChem CID139358931
Molecular FormulaC19H21F3N8
Molecular Weight418.43 g/mol
Exact Mass418.18
IUPAC Name1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine
SMILES[H]/N=C(\C=N\[H])C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
InChIInChI=1S/C19H21F3N8/c1-25-10-15(29-8-6-26-16(12-29)19(20,21)22)18-27-5-4-17(28-18)30-7-2-3-13(11-30)14(24)9-23/h4-6,9-10,12-13,23-24H,1-3,7-8,11H2/b15-10-,23-9+,24-14+
InChIKeyLOPVNWPWUROWRJ-BXAPGHEVSA-N
XLogP3.15
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine with MolForge

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Related Compounds

N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 162669973
N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidin-2-amine
CID 71978664
2-[[[2-(Trifluoromethyl)cyclohexyl]amino]methyl]pyrimidin-4-amine
CID 86801063
4-[(3R)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidin-2-amine
CID 95718410
2-N-methyl-2-N-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 97438030
2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine
CID 164628608
2-N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
CID 171359017
5-(4-{[1-(1-Methylethyl)-4-piperidinyl]methyl}-1-piperidinyl)-2-(trifluoromethyl)pyrimidine
CID 11660709
[[1-[2-(Trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]methyl]amine
CID 19008878
N-Ethyl-N-[[1-[2-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]methyl]amine
CID 19008881
1-[2-(Trifluoromethyl)-4-pyrimidinyl]-4-piperidinecarbonitrile
CID 19903221
1-[2-[5-(4-Aminopyrimidin-2-yl)pentyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279758

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine?
The IUPAC name of 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine (CID 139358931) is 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine.
What is the SMILES notation for 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine?
The canonical SMILES for 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine is [H]/N=C(\C=N\[H])C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1.
What is the InChIKey of 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine?
The InChIKey is LOPVNWPWUROWRJ-BXAPGHEVSA-N. The full InChI is InChI=1S/C19H21F3N8/c1-25-10-15(29-8-6-26-16(12-29)19(20,21)22)18-27-5-4-17(28-18)30-7-2-3-13(11-30)14(24)9-23/h4-6,9-10,12-13,23-24H,1-3,7-8,11H2/b15-10-,23-9+,24-14+.
What are the key properties of 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine?
1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine has a molecular weight of 418.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethane-1,2-diimine is sourced from PubChem (CID 139358931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).