4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine

C12H16ClF2IN2O — CID 103146741

IUPAC4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1nc(CCOCC(F)F)nc(Cl)c1I
InChIInChI=1S/C12H16ClF2IN2O/c1-7(2)5-8-11(16)12(13)18-10(17-8)3-4-19-6-9(14)15/h7,9H,3-6H2,1-2H3
InChIKeyYQHSYWSRTRVHOI-UHFFFAOYSA-N
MW404.63 g/mol
LogP3.76
Rot. Bonds7

About 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine

4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine (PubChem CID 103146741) has the molecular formula C12H16ClF2IN2O and a molecular weight of 404.63 g/mol. Its IUPAC name is 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine
PubChem CID103146741
Molecular FormulaC12H16ClF2IN2O
Molecular Weight404.63 g/mol
Exact Mass404.00
IUPAC Name4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCC(C)Cc1nc(CCOCC(F)F)nc(Cl)c1I
InChIInChI=1S/C12H16ClF2IN2O/c1-7(2)5-8-11(16)12(13)18-10(17-8)3-4-19-6-9(14)15/h7,9H,3-6H2,1-2H3
InChIKeyYQHSYWSRTRVHOI-UHFFFAOYSA-N
XLogP3.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
The IUPAC name of 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine (CID 103146741) is 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine is CC(C)Cc1nc(CCOCC(F)F)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
The InChIKey is YQHSYWSRTRVHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2IN2O/c1-7(2)5-8-11(16)12(13)18-10(17-8)3-4-19-6-9(14)15/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine?
4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine has a molecular weight of 404.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-6-(2-methylpropyl)pyrimidine is sourced from PubChem (CID 103146741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).