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

C12H16BrF3N4 — CID 106192705

IUPAC6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCc1nc(Br)cc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H16BrF3N4/c1-8-18-10(13)4-11(19-8)17-5-9-2-3-20(6-9)7-12(14,15)16/h4,9H,2-3,5-7H2,1H3,(H,17,18,19)
InChIKeyYPPFWKNRBFTLEZ-UHFFFAOYSA-N
MW353.19 g/mol
LogP2.84
Rot. Bonds4

About 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 106192705) has the molecular formula C12H16BrF3N4 and a molecular weight of 353.19 g/mol. Its IUPAC name is 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID106192705
Molecular FormulaC12H16BrF3N4
Molecular Weight353.19 g/mol
Exact Mass352.05
IUPAC Name6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCc1nc(Br)cc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H16BrF3N4/c1-8-18-10(13)4-11(19-8)17-5-9-2-3-20(6-9)7-12(14,15)16/h4,9H,2-3,5-7H2,1H3,(H,17,18,19)
InChIKeyYPPFWKNRBFTLEZ-UHFFFAOYSA-N
XLogP2.84
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 106192705) is 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is Cc1nc(Br)cc(NCC2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is YPPFWKNRBFTLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4/c1-8-18-10(13)4-11(19-8)17-5-9-2-3-20(6-9)7-12(14,15)16/h4,9H,2-3,5-7H2,1H3,(H,17,18,19).
What are the key properties of 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 353.19 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 106192705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).