6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine

C13H18F2IN3O — CID 103150499

IUPAC6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
SMILESNc1nc(CCOCC(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C13H18F2IN3O/c14-9(15)7-20-6-5-10-18-12(8-3-1-2-4-8)11(16)13(17)19-10/h8-9H,1-7H2,(H2,17,18,19)
InChIKeyKXHQGFMJMCATGM-UHFFFAOYSA-N
MW397.21 g/mol
LogP3.15
Rot. Bonds6

About 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine

6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine (PubChem CID 103150499) has the molecular formula C13H18F2IN3O and a molecular weight of 397.21 g/mol. Its IUPAC name is 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
PubChem CID103150499
Molecular FormulaC13H18F2IN3O
Molecular Weight397.21 g/mol
Exact Mass397.05
IUPAC Name6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
SMILESNc1nc(CCOCC(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C13H18F2IN3O/c14-9(15)7-20-6-5-10-18-12(8-3-1-2-4-8)11(16)13(17)19-10/h8-9H,1-7H2,(H2,17,18,19)
InChIKeyKXHQGFMJMCATGM-UHFFFAOYSA-N
XLogP3.15
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
The IUPAC name of 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine (CID 103150499) is 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine.
What is the SMILES notation for 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
The canonical SMILES for 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine is Nc1nc(CCOCC(F)F)nc(C2CCCC2)c1I.
What is the InChIKey of 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
The InChIKey is KXHQGFMJMCATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2IN3O/c14-9(15)7-20-6-5-10-18-12(8-3-1-2-4-8)11(16)13(17)19-10/h8-9H,1-7H2,(H2,17,18,19).
What are the key properties of 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine?
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine has a molecular weight of 397.21 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine is sourced from PubChem (CID 103150499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).