1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine

C20H24F3N7 — CID 174023270

IUPAC1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine
SMILESNC=C(/C=N/CC(F)(F)F)c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)cc1
InChIInChI=1S/C20H24F3N7/c21-20(22,23)12-27-10-14(9-24)17-11-28-19(30-7-5-16(26)6-8-30)29-18(17)13-1-3-15(25)4-2-13/h1-4,9-11,16H,5-8,12,24-26H2/b14-9?,27-10+
InChIKeyDNBRECLBAUBOSY-KMNMAXBBSA-N
MW419.46 g/mol
LogP2.59
Rot. Bonds5

About 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine

1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine (PubChem CID 174023270) has the molecular formula C20H24F3N7 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine
PubChem CID174023270
Molecular FormulaC20H24F3N7
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Name1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine
SMILESNC=C(/C=N/CC(F)(F)F)c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)cc1
InChIInChI=1S/C20H24F3N7/c21-20(22,23)12-27-10-14(9-24)17-11-28-19(30-7-5-16(26)6-8-30)29-18(17)13-1-3-15(25)4-2-13/h1-4,9-11,16H,5-8,12,24-26H2/b14-9?,27-10+
InChIKeyDNBRECLBAUBOSY-KMNMAXBBSA-N
XLogP2.59
TPSA119.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine?
The IUPAC name of 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine (CID 174023270) is 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine is NC=C(/C=N/CC(F)(F)F)c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)cc1.
What is the InChIKey of 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine?
The InChIKey is DNBRECLBAUBOSY-KMNMAXBBSA-N. The full InChI is InChI=1S/C20H24F3N7/c21-20(22,23)12-27-10-14(9-24)17-11-28-19(30-7-5-16(26)6-8-30)29-18(17)13-1-3-15(25)4-2-13/h1-4,9-11,16H,5-8,12,24-26H2/b14-9?,27-10+.
What are the key properties of 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine?
1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine has a molecular weight of 419.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine is sourced from PubChem (CID 174023270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).