4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine

C9H12F3N3O — CID 112695724

IUPAC4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
SMILESCOc1ccnc(NCCCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O/c1-16-7-3-6-14-8(15-7)13-5-2-4-9(10,11)12/h3,6H,2,4-5H2,1H3,(H,13,14,15)
InChIKeyMLRQAILYSARVJA-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.24
Rot. Bonds5

About 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine

4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine (PubChem CID 112695724) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
PubChem CID112695724
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
SMILESCOc1ccnc(NCCCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O/c1-16-7-3-6-14-8(15-7)13-5-2-4-9(10,11)12/h3,6H,2,4-5H2,1H3,(H,13,14,15)
InChIKeyMLRQAILYSARVJA-UHFFFAOYSA-N
XLogP2.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The IUPAC name of 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine (CID 112695724) is 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine.
What is the SMILES notation for 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The canonical SMILES for 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine is COc1ccnc(NCCCC(F)(F)F)n1.
What is the InChIKey of 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The InChIKey is MLRQAILYSARVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-16-7-3-6-14-8(15-7)13-5-2-4-9(10,11)12/h3,6H,2,4-5H2,1H3,(H,13,14,15).
What are the key properties of 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine has a molecular weight of 235.21 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine is sourced from PubChem (CID 112695724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).