N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

C12H16F3N3O2 — CID 167944539

IUPACN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESC[C@H](Nc1ccnc(C(F)(F)F)n1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H16F3N3O2/c1-7(8-6-19-11(2,3)20-8)17-9-4-5-16-10(18-9)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,16,17,18)/t7-,8+/m0/s1
InChIKeyXPCRUFVYBKLUJC-JGVFFNPUSA-N
MW291.27 g/mol
LogP2.45
Rot. Bonds3

About N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 167944539) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID167944539
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESC[C@H](Nc1ccnc(C(F)(F)F)n1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H16F3N3O2/c1-7(8-6-19-11(2,3)20-8)17-9-4-5-16-10(18-9)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,16,17,18)/t7-,8+/m0/s1
InChIKeyXPCRUFVYBKLUJC-JGVFFNPUSA-N
XLogP2.45
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-amine
CID 75494319
(2R,3S)-2-[(2-fluoropyrimidin-4-yl)amino]-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 90415798
N-[[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]methyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 141212443
N-(oxetan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 144655664
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 171558704
N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 171558819
N-[(2,2-dimethyl-1,3-oxazolidin-4-yl)methyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 174591104
N-Isopropyl-2-[2-(trifluoromethyl)morpholin-4-YL]pyrimidin-4-amine
CID 56872561
2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 63827550
N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 63828265
2-(2-{[2-(Trifluoromethyl)pyrimidin-4-YL]amino}ethoxy)ethanol
CID 72864748
2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
CID 80845855

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 167944539) is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is C[C@H](Nc1ccnc(C(F)(F)F)n1)[C@H]1COC(C)(C)O1.
What is the InChIKey of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is XPCRUFVYBKLUJC-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7(8-6-19-11(2,3)20-8)17-9-4-5-16-10(18-9)12(13,14)15/h4-5,7-8H,6H2,1-3H3,(H,16,17,18)/t7-,8+/m0/s1.
What are the key properties of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 291.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 167944539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).