N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C12H17F3N4O — CID 72936835

IUPACN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCO[C@H]1CN(C)C[C@@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-3-20-9-7-19(2)6-8(9)17-11-16-5-4-10(18-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)/t8-,9-/m0/s1
InChIKeyMQLUGYZMDAVKFY-IUCAKERBSA-N
MW290.29 g/mol
LogP1.63
Rot. Bonds4

About N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 72936835) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID72936835
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCO[C@H]1CN(C)C[C@@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-3-20-9-7-19(2)6-8(9)17-11-16-5-4-10(18-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)/t8-,9-/m0/s1
InChIKeyMQLUGYZMDAVKFY-IUCAKERBSA-N
XLogP1.63
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 72936835) is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is CCO[C@H]1CN(C)C[C@@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MQLUGYZMDAVKFY-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-3-20-9-7-19(2)6-8(9)17-11-16-5-4-10(18-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)/t8-,9-/m0/s1.
What are the key properties of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 290.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 72936835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).