1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C12H16ClF3N4O — CID 106768010

IUPAC1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16ClF3N4O/c1-19(2)5-7-3-8(21)6-20(7)10-4-9(13)17-11(18-10)12(14,15)16/h4,7-8,21H,3,5-6H2,1-2H3
InChIKeyGTFYGUMJBUKMSW-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.65
Rot. Bonds3

About 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 106768010) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID106768010
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16ClF3N4O/c1-19(2)5-7-3-8(21)6-20(7)10-4-9(13)17-11(18-10)12(14,15)16/h4,7-8,21H,3,5-6H2,1-2H3
InChIKeyGTFYGUMJBUKMSW-UHFFFAOYSA-N
XLogP1.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 106768010) is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is GTFYGUMJBUKMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-19(2)5-7-3-8(21)6-20(7)10-4-9(13)17-11(18-10)12(14,15)16/h4,7-8,21H,3,5-6H2,1-2H3.
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 324.73 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 106768010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).