6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

C10H14F3N3O — CID 115520491

IUPAC6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESCOc1ncnc(NCCCC(F)(F)F)c1C
InChIInChI=1S/C10H14F3N3O/c1-7-8(15-6-16-9(7)17-2)14-5-3-4-10(11,12)13/h6H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyTVOLEIFMVKLPEE-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.55
Rot. Bonds5

About 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (PubChem CID 115520491) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
PubChem CID115520491
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESCOc1ncnc(NCCCC(F)(F)F)c1C
InChIInChI=1S/C10H14F3N3O/c1-7-8(15-6-16-9(7)17-2)14-5-3-4-10(11,12)13/h6H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyTVOLEIFMVKLPEE-UHFFFAOYSA-N
XLogP2.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.55
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 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The IUPAC name of 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (CID 115520491) is 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The canonical SMILES for 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is COc1ncnc(NCCCC(F)(F)F)c1C.
What is the InChIKey of 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The InChIKey is TVOLEIFMVKLPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-7-8(15-6-16-9(7)17-2)14-5-3-4-10(11,12)13/h6H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine has a molecular weight of 249.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is sourced from PubChem (CID 115520491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).