5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

C12H16BrF3N4O — CID 103749809

IUPAC5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCOc1nc(NCC2CCN(CC(F)(F)F)C2)ncc1Br
InChIInChI=1S/C12H16BrF3N4O/c1-21-10-9(13)5-18-11(19-10)17-4-8-2-3-20(6-8)7-12(14,15)16/h5,8H,2-4,6-7H2,1H3,(H,17,18,19)
InChIKeyWDIKTFVJVZERRB-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.54
Rot. Bonds5

About 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 103749809) has the molecular formula C12H16BrF3N4O and a molecular weight of 369.19 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
PubChem CID103749809
Molecular FormulaC12H16BrF3N4O
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCOc1nc(NCC2CCN(CC(F)(F)F)C2)ncc1Br
InChIInChI=1S/C12H16BrF3N4O/c1-21-10-9(13)5-18-11(19-10)17-4-8-2-3-20(6-8)7-12(14,15)16/h5,8H,2-4,6-7H2,1H3,(H,17,18,19)
InChIKeyWDIKTFVJVZERRB-UHFFFAOYSA-N
XLogP2.54
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (CID 103749809) is 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is COc1nc(NCC2CCN(CC(F)(F)F)C2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is WDIKTFVJVZERRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4O/c1-21-10-9(13)5-18-11(19-10)17-4-8-2-3-20(6-8)7-12(14,15)16/h5,8H,2-4,6-7H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 369.19 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 103749809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).