6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine

C14H22F2IN3O — CID 103150407

IUPAC6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(CCOCC(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C14H22F2IN3O/c1-5-18-13-11(17)12(14(2,3)4)19-10(20-13)6-7-21-8-9(15)16/h9H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyPCGNSQZWWURJRD-UHFFFAOYSA-N
MW413.25 g/mol
LogP3.63
Rot. Bonds7

About 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine

6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine (PubChem CID 103150407) has the molecular formula C14H22F2IN3O and a molecular weight of 413.25 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine
PubChem CID103150407
Molecular FormulaC14H22F2IN3O
Molecular Weight413.25 g/mol
Exact Mass413.08
IUPAC Name6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(CCOCC(F)F)nc(C(C)(C)C)c1I
InChIInChI=1S/C14H22F2IN3O/c1-5-18-13-11(17)12(14(2,3)4)19-10(20-13)6-7-21-8-9(15)16/h9H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyPCGNSQZWWURJRD-UHFFFAOYSA-N
XLogP3.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.63
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-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine (CID 103150407) is 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine is CCNc1nc(CCOCC(F)F)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine?
The InChIKey is PCGNSQZWWURJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2IN3O/c1-5-18-13-11(17)12(14(2,3)4)19-10(20-13)6-7-21-8-9(15)16/h9H,5-8H2,1-4H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine?
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine has a molecular weight of 413.25 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 103150407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).