5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

C12H17F3N4O — CID 114600388

IUPAC5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCOc1cnc(NCC2CCN(CC(F)(F)F)C2)nc1
InChIInChI=1S/C12H17F3N4O/c1-20-10-5-17-11(18-6-10)16-4-9-2-3-19(7-9)8-12(13,14)15/h5-6,9H,2-4,7-8H2,1H3,(H,16,17,18)
InChIKeyDFQLGDUNXHIIQB-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.78
Rot. Bonds5

About 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 114600388) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
PubChem CID114600388
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCOc1cnc(NCC2CCN(CC(F)(F)F)C2)nc1
InChIInChI=1S/C12H17F3N4O/c1-20-10-5-17-11(18-6-10)16-4-9-2-3-19(7-9)8-12(13,14)15/h5-6,9H,2-4,7-8H2,1H3,(H,16,17,18)
InChIKeyDFQLGDUNXHIIQB-UHFFFAOYSA-N
XLogP1.78
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2-cyclopropylethyl)-5-methoxypyrimidine-2,4-diamine
CID 70856123
4-N-butyl-5-propoxypyrimidine-2,4-diamine
CID 70856429
4-N-butyl-5-ethoxypyrimidine-2,4-diamine
CID 70856441
5-methoxy-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 70856478
5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 89037059
5-methoxy-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
CID 89966608
US10287270, Example 5
CID 134254327
5-methoxy-4-N-[(2S)-2-methylbutyl]pyrimidine-2,4-diamine
CID 155518425
5-methoxy-N-methylpyrimidin-2-amine
CID 20636389
5-Methoxy-4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 27282734
rel-(3R,4S)-4-isopropyl-1-(5-methoxy-2-pyrimidinyl)-3-pyrrolidinamine dihydrochloride
CID 72851266
2-Tert-butyl-5-(difluoromethoxy)pyrimidine
CID 58088060

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (CID 114600388) is 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is COc1cnc(NCC2CCN(CC(F)(F)F)C2)nc1.
What is the InChIKey of 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is DFQLGDUNXHIIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-20-10-5-17-11(18-6-10)16-4-9-2-3-19(7-9)8-12(13,14)15/h5-6,9H,2-4,7-8H2,1H3,(H,16,17,18).
What are the key properties of 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 290.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 114600388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).