(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one

C13H18F3N5O — CID 171359039

IUPAC(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](CNc2cc(C(F)(F)F)nc(N(C)C)n2)CC1=O
InChIInChI=1S/C13H18F3N5O/c1-20(2)12-18-9(13(14,15)16)5-10(19-12)17-6-8-4-11(22)21(3)7-8/h5,8H,4,6-7H2,1-3H3,(H,17,18,19)/t8-/m1/s1
InChIKeyCDUWANLEKWCZCO-MRVPVSSYSA-N
MW317.32 g/mol
LogP1.45
Rot. Bonds4

About (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one

(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 171359039) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
PubChem CID171359039
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](CNc2cc(C(F)(F)F)nc(N(C)C)n2)CC1=O
InChIInChI=1S/C13H18F3N5O/c1-20(2)12-18-9(13(14,15)16)5-10(19-12)17-6-8-4-11(22)21(3)7-8/h5,8H,4,6-7H2,1-3H3,(H,17,18,19)/t8-/m1/s1
InChIKeyCDUWANLEKWCZCO-MRVPVSSYSA-N
XLogP1.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one (CID 171359039) is (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one is CN1C[C@@H](CNc2cc(C(F)(F)F)nc(N(C)C)n2)CC1=O.
What is the InChIKey of (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is CDUWANLEKWCZCO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-20(2)12-18-9(13(14,15)16)5-10(19-12)17-6-8-4-11(22)21(3)7-8/h5,8H,4,6-7H2,1-3H3,(H,17,18,19)/t8-/m1/s1.
What are the key properties of (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 317.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 171359039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).