4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine

C9H13F3N4 — CID 115523207

IUPAC4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCCCCC(F)(F)F)ncn1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)3-1-2-4-14-8-5-7(13)15-6-16-8/h5-6H,1-4H2,(H3,13,14,15,16)
InChIKeyFYDIKYJAIJVEAH-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.20
Rot. Bonds5

About 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine

4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine (PubChem CID 115523207) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine
PubChem CID115523207
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCCCCC(F)(F)F)ncn1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)3-1-2-4-14-8-5-7(13)15-6-16-8/h5-6H,1-4H2,(H3,13,14,15,16)
InChIKeyFYDIKYJAIJVEAH-UHFFFAOYSA-N
XLogP2.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
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-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine (CID 115523207) is 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine is Nc1cc(NCCCCC(F)(F)F)ncn1.
What is the InChIKey of 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine?
The InChIKey is FYDIKYJAIJVEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c10-9(11,12)3-1-2-4-14-8-5-7(13)15-6-16-8/h5-6H,1-4H2,(H3,13,14,15,16).
What are the key properties of 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine?
4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine has a molecular weight of 234.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5,5,5-trifluoropentyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 115523207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).