2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

C15H19F3N4 — CID 133322827

IUPAC2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CC3CC=CCC3C2)n1
InChIInChI=1S/C15H19F3N4/c1-21(2)13-7-12(15(16,17)18)19-14(20-13)22-8-10-5-3-4-6-11(10)9-22/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyULGHXBIITFWTOK-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.96
Rot. Bonds2

About 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 133322827) has the molecular formula C15H19F3N4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID133322827
Molecular FormulaC15H19F3N4
Molecular Weight312.34 g/mol
Exact Mass312.16
IUPAC Name2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CC3CC=CCC3C2)n1
InChIInChI=1S/C15H19F3N4/c1-21(2)13-7-12(15(16,17)18)19-14(20-13)22-8-10-5-3-4-6-11(10)9-22/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyULGHXBIITFWTOK-UHFFFAOYSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
CID 73439395
2-[2-(Methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 75375450
(4S)-N,N-dimethyl-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]azepan-4-amine
CID 95711651
4-[(3R)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine
CID 171359059
4-methyl-6-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-2-amine
CID 67413804
4-Methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 68320208
3-[2-(Azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane
CID 130204255
4-Pyrrolidin-1-yl-6-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 143737891
4-[6-Pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1-carbonitrile
CID 145433346
6-Cyclopropyl-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-amine
CID 152818233
(5S)-7-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 163470030
4-[(3-Fluoropyrrolidin-1-yl)methyl]-6-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 165379156

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 133322827) is 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is CN(C)c1cc(C(F)(F)F)nc(N2CC3CC=CCC3C2)n1.
What is the InChIKey of 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is ULGHXBIITFWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4/c1-21(2)13-7-12(15(16,17)18)19-14(20-13)22-8-10-5-3-4-6-11(10)9-22/h3-4,7,10-11H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine?
2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 312.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 133322827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).