(3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol

C12H18F3N5O — CID 70778515

IUPAC(3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol
SMILESCN(C)c1nc(N[C@@H]2CCNC[C@H]2O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O/c1-20(2)11-18-9(12(13,14)15)5-10(19-11)17-7-3-4-16-6-8(7)21/h5,7-8,16,21H,3-4,6H2,1-2H3,(H,17,18,19)/t7-,8-/m1/s1
InChIKeyLXNFUJXPSMTLDJ-HTQZYQBOSA-N
MW305.30 g/mol
LogP0.70
Rot. Bonds3

About (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol

(3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 70778515) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID70778515
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name(3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol
SMILESCN(C)c1nc(N[C@@H]2CCNC[C@H]2O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O/c1-20(2)11-18-9(12(13,14)15)5-10(19-11)17-7-3-4-16-6-8(7)21/h5,7-8,16,21H,3-4,6H2,1-2H3,(H,17,18,19)/t7-,8-/m1/s1
InChIKeyLXNFUJXPSMTLDJ-HTQZYQBOSA-N
XLogP0.70
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol (CID 70778515) is (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol is CN(C)c1nc(N[C@@H]2CCNC[C@H]2O)cc(C(F)(F)F)n1.
What is the InChIKey of (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is LXNFUJXPSMTLDJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-20(2)11-18-9(12(13,14)15)5-10(19-11)17-7-3-4-16-6-8(7)21/h5,7-8,16,21H,3-4,6H2,1-2H3,(H,17,18,19)/t7-,8-/m1/s1.
What are the key properties of (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol?
(3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 305.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 70778515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).