5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine

C9H11BrF3N3O — CID 104854497

IUPAC5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine
SMILESCOc1nc(NC(C)CC(F)(F)F)ncc1Br
InChIInChI=1S/C9H11BrF3N3O/c1-5(3-9(11,12)13)15-8-14-4-6(10)7(16-8)17-2/h4-5H,3H2,1-2H3,(H,14,15,16)
InChIKeyYIVOGOKORUQGKE-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.00
Rot. Bonds4

About 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine

5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine (PubChem CID 104854497) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine
PubChem CID104854497
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine
SMILESCOc1nc(NC(C)CC(F)(F)F)ncc1Br
InChIInChI=1S/C9H11BrF3N3O/c1-5(3-9(11,12)13)15-8-14-4-6(10)7(16-8)17-2/h4-5H,3H2,1-2H3,(H,14,15,16)
InChIKeyYIVOGOKORUQGKE-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-4-methoxypyrimidine
CID 12270081
5-Bromo-2,4-dimethoxypyrimidine
CID 255719
5-Bromo-4-methoxy-2-(piperazin-1-yl)pyrimidine
CID 16414240
5-Bromo-2-chloro-4-methoxypyrimidine
CID 3663143
2-Amino-5-bromo-4-methoxypyrimidine
CID 45036937
2-Bromo-5-fluoro-4-methoxypyrimidine
CID 130649827
5-Fluoro-4-methoxypyrimidin-2-amine
CID 45080519
5-Bromo-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 60155907
5-Bromo-4-(2,2-difluoroethoxy)-2-methylpyrimidine
CID 130644863
5-Bromo-2-methyl-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 131139115
5-Bromo-2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
CID 176432380
2,4-Dimethoxy-5-(trifluoromethylselanyl)pyrimidine
CID 177481255

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine (CID 104854497) is 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine is COc1nc(NC(C)CC(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine?
The InChIKey is YIVOGOKORUQGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-5(3-9(11,12)13)15-8-14-4-6(10)7(16-8)17-2/h4-5H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine?
5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine has a molecular weight of 314.11 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 104854497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).