6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine

C14H20F2IN3O — CID 103150501

IUPAC6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C14H20F2IN3O/c1-18-14-12(17)13(9-4-2-3-5-9)19-11(20-14)6-7-21-8-10(15)16/h9-10H,2-8H2,1H3,(H,18,19,20)
InChIKeyPBUZCJLFHJAEDA-UHFFFAOYSA-N
MW411.23 g/mol
LogP3.60
Rot. Bonds7

About 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine

6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 103150501) has the molecular formula C14H20F2IN3O and a molecular weight of 411.23 g/mol. Its IUPAC name is 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine
PubChem CID103150501
Molecular FormulaC14H20F2IN3O
Molecular Weight411.23 g/mol
Exact Mass411.06
IUPAC Name6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc(C2CCCC2)c1I
InChIInChI=1S/C14H20F2IN3O/c1-18-14-12(17)13(9-4-2-3-5-9)19-11(20-14)6-7-21-8-10(15)16/h9-10H,2-8H2,1H3,(H,18,19,20)
InChIKeyPBUZCJLFHJAEDA-UHFFFAOYSA-N
XLogP3.60
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 53.60
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-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine (CID 103150501) is 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(CCOCC(F)F)nc(C2CCCC2)c1I.
What is the InChIKey of 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is PBUZCJLFHJAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2IN3O/c1-18-14-12(17)13(9-4-2-3-5-9)19-11(20-14)6-7-21-8-10(15)16/h9-10H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine?
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 411.23 g/mol, XLogP of 3.60, 7 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-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 103150501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).