5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine

C9H12F3N3O — CID 82793719

IUPAC5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine
SMILESCc1cnc(N)nc1OCCCC(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6-5-14-8(13)15-7(6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15)
InChIKeyQGEWYQUBNFTSLK-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.09
Rot. Bonds4

About 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine

5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine (PubChem CID 82793719) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine
PubChem CID82793719
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine
SMILESCc1cnc(N)nc1OCCCC(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6-5-14-8(13)15-7(6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15)
InChIKeyQGEWYQUBNFTSLK-UHFFFAOYSA-N
XLogP2.09
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.09
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 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
The IUPAC name of 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine (CID 82793719) is 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
The canonical SMILES for 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine is Cc1cnc(N)nc1OCCCC(F)(F)F.
What is the InChIKey of 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
The InChIKey is QGEWYQUBNFTSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-5-14-8(13)15-7(6)16-4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15).
What are the key properties of 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine has a molecular weight of 235.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine is sourced from PubChem (CID 82793719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).