6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine

C23H29F3N6 — CID 89442605

IUPAC6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCCC2)CC1
InChIInChI=1S/C23H29F3N6/c24-23(25,26)18-8-6-16(7-9-18)19(14-27)31-10-12-32(13-11-31)22-20(21(28)29-15-30-22)17-4-2-1-3-5-17/h4,6-9,15,19H,1-3,5,10-14,27H2,(H2,28,29,30)
InChIKeyFIJAETPYJWQXCX-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.86
Rot. Bonds5

About 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine (PubChem CID 89442605) has the molecular formula C23H29F3N6 and a molecular weight of 446.52 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine
PubChem CID89442605
Molecular FormulaC23H29F3N6
Molecular Weight446.52 g/mol
Exact Mass446.24
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCCC2)CC1
InChIInChI=1S/C23H29F3N6/c24-23(25,26)18-8-6-16(7-9-18)19(14-27)31-10-12-32(13-11-31)22-20(21(28)29-15-30-22)17-4-2-1-3-5-17/h4,6-9,15,19H,1-3,5,10-14,27H2,(H2,28,29,30)
InChIKeyFIJAETPYJWQXCX-UHFFFAOYSA-N
XLogP3.86
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine (CID 89442605) is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine is NCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCCC2)CC1.
What is the InChIKey of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine?
The InChIKey is FIJAETPYJWQXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6/c24-23(25,26)18-8-6-16(7-9-18)19(14-27)31-10-12-32(13-11-31)22-20(21(28)29-15-30-22)17-4-2-1-3-5-17/h4,6-9,15,19H,1-3,5,10-14,27H2,(H2,28,29,30).
What are the key properties of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine has a molecular weight of 446.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclohexen-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 89442605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).