5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C9H11BrF3N3O — CID 103911700

IUPAC5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCOc1nc(N(C)CCC(F)(F)F)ncc1Br
InChIInChI=1S/C9H11BrF3N3O/c1-16(4-3-9(11,12)13)8-14-5-6(10)7(15-8)17-2/h5H,3-4H2,1-2H3
InChIKeyUPMYYEWLBIBEQZ-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.64
Rot. Bonds4

About 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine

5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 103911700) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID103911700
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCOc1nc(N(C)CCC(F)(F)F)ncc1Br
InChIInChI=1S/C9H11BrF3N3O/c1-16(4-3-9(11,12)13)8-14-5-6(10)7(15-8)17-2/h5H,3-4H2,1-2H3
InChIKeyUPMYYEWLBIBEQZ-UHFFFAOYSA-N
XLogP2.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 103911700) is 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine is COc1nc(N(C)CCC(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is UPMYYEWLBIBEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-16(4-3-9(11,12)13)8-14-5-6(10)7(15-8)17-2/h5H,3-4H2,1-2H3.
What are the key properties of 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 314.11 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 103911700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).