[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

C15H24F3N5O — CID 72867773

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(c2cc(C(F)(F)F)nc(N(C)C)n2)C[C@@H]1CO
InChIInChI=1S/C15H24F3N5O/c1-21(2)6-10-7-23(8-11(10)9-24)13-5-12(15(16,17)18)19-14(20-13)22(3)4/h5,10-11,24H,6-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyWUTGMVNJVKLBAS-GHMZBOCLSA-N
MW347.39 g/mol
LogP1.17
Rot. Bonds5

About [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 72867773) has the molecular formula C15H24F3N5O and a molecular weight of 347.39 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID72867773
Molecular FormulaC15H24F3N5O
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(c2cc(C(F)(F)F)nc(N(C)C)n2)C[C@@H]1CO
InChIInChI=1S/C15H24F3N5O/c1-21(2)6-10-7-23(8-11(10)9-24)13-5-12(15(16,17)18)19-14(20-13)22(3)4/h5,10-11,24H,6-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyWUTGMVNJVKLBAS-GHMZBOCLSA-N
XLogP1.17
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol (CID 72867773) is [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol is CN(C)C[C@@H]1CN(c2cc(C(F)(F)F)nc(N(C)C)n2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is WUTGMVNJVKLBAS-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H24F3N5O/c1-21(2)6-10-7-23(8-11(10)9-24)13-5-12(15(16,17)18)19-14(20-13)22(3)4/h5,10-11,24H,6-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 347.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72867773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).