5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine

C8H9F3IN3 — CID 104844015

IUPAC5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
SMILESFC(F)(F)CCCNc1ncc(I)cn1
InChIInChI=1S/C8H9F3IN3/c9-8(10,11)2-1-3-13-7-14-4-6(12)5-15-7/h4-5H,1-3H2,(H,13,14,15)
InChIKeyZFKKIHIOWOWZID-UHFFFAOYSA-N
MW331.08 g/mol
LogP2.84
Rot. Bonds4

About 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine

5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine (PubChem CID 104844015) has the molecular formula C8H9F3IN3 and a molecular weight of 331.08 g/mol. Its IUPAC name is 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
PubChem CID104844015
Molecular FormulaC8H9F3IN3
Molecular Weight331.08 g/mol
Exact Mass330.98
IUPAC Name5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
SMILESFC(F)(F)CCCNc1ncc(I)cn1
InChIInChI=1S/C8H9F3IN3/c9-8(10,11)2-1-3-13-7-14-4-6(12)5-15-7/h4-5H,1-3H2,(H,13,14,15)
InChIKeyZFKKIHIOWOWZID-UHFFFAOYSA-N
XLogP2.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.08
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Iodopyrimidine
CID 1201421
2-Amino-5-iodopyrimidine
CID 241102
5-Fluoro-2-(piperazin-1-yl)pyrimidine
CID 10058158
5-Iodo-N-methylpyrimidin-2-amine
CID 13261511
2-Amino-5-fluoropyrimidine
CID 15209694
2-Pyrimidinamine, N-butyl-
CID 4357527
5-Iodopyrimidin-4-amine
CID 13261510
4-N-butyl-5-iodopyrimidine-2,4-diamine
CID 135271026
5-Iodo-N-methyl-4-pyrimidinamine
CID 13261512
2-Iodo-5-(trifluoromethyl)pyrimidine
CID 13933865
5-(Trifluoromethyl)pyrimidin-2-amine
CID 15273574
5-Iodo-2-(piperazin-1-YL)pyrimidine
CID 15729876

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The IUPAC name of 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine (CID 104844015) is 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine.
What is the SMILES notation for 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The canonical SMILES for 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine is FC(F)(F)CCCNc1ncc(I)cn1.
What is the InChIKey of 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The InChIKey is ZFKKIHIOWOWZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3/c9-8(10,11)2-1-3-13-7-14-4-6(12)5-15-7/h4-5H,1-3H2,(H,13,14,15).
What are the key properties of 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine has a molecular weight of 331.08 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine is sourced from PubChem (CID 104844015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).