1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

C12H14F6N4O — CID 56795508

IUPAC1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCC(O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F6N4O/c1-21(2)8-5-7(11(13,14)15)19-9(20-8)22-4-3-10(23,6-22)12(16,17)18/h5,23H,3-4,6H2,1-2H3
InChIKeyHVHVHRHBBVCONT-UHFFFAOYSA-N
MW344.26 g/mol
LogP2.06
Rot. Bonds2

About 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 56795508) has the molecular formula C12H14F6N4O and a molecular weight of 344.26 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID56795508
Molecular FormulaC12H14F6N4O
Molecular Weight344.26 g/mol
Exact Mass344.11
IUPAC Name1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCC(O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F6N4O/c1-21(2)8-5-7(11(13,14)15)19-9(20-8)22-4-3-10(23,6-22)12(16,17)18/h5,23H,3-4,6H2,1-2H3
InChIKeyHVHVHRHBBVCONT-UHFFFAOYSA-N
XLogP2.06
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 56795508) is 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is CN(C)c1cc(C(F)(F)F)nc(N2CCC(O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is HVHVHRHBBVCONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N4O/c1-21(2)8-5-7(11(13,14)15)19-9(20-8)22-4-3-10(23,6-22)12(16,17)18/h5,23H,3-4,6H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 344.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 56795508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).