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

C8H9BrF3N3O — CID 103746080

IUPAC5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCOc1nc(NCCC(F)(F)F)ncc1Br
InChIInChI=1S/C8H9BrF3N3O/c1-16-6-5(9)4-14-7(15-6)13-3-2-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyDDLFYWPQUNSNQU-UHFFFAOYSA-N
MW300.08 g/mol
LogP2.61
Rot. Bonds4

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

5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 103746080) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID103746080
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC Name5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCOc1nc(NCCC(F)(F)F)ncc1Br
InChIInChI=1S/C8H9BrF3N3O/c1-16-6-5(9)4-14-7(15-6)13-3-2-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyDDLFYWPQUNSNQU-UHFFFAOYSA-N
XLogP2.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 103746080) is 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine is COc1nc(NCCC(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is DDLFYWPQUNSNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c1-16-6-5(9)4-14-7(15-6)13-3-2-8(10,11)12/h4H,2-3H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 300.08 g/mol, XLogP of 2.61, 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-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 103746080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).