4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine

C9H9ClF3IN2O — CID 79954743

IUPAC4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESCOCc1nc(CCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C9H9ClF3IN2O/c1-17-4-5-7(14)8(10)16-6(15-5)2-3-9(11,12)13/h2-4H2,1H3
InChIKeyABVPPTQYDLROMP-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.38
Rot. Bonds4

About 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine

4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 79954743) has the molecular formula C9H9ClF3IN2O and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID79954743
Molecular FormulaC9H9ClF3IN2O
Molecular Weight380.54 g/mol
Exact Mass379.94
IUPAC Name4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESCOCc1nc(CCC(F)(F)F)nc(Cl)c1I
InChIInChI=1S/C9H9ClF3IN2O/c1-17-4-5-7(14)8(10)16-6(15-5)2-3-9(11,12)13/h2-4H2,1H3
InChIKeyABVPPTQYDLROMP-UHFFFAOYSA-N
XLogP3.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine (CID 79954743) is 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine is COCc1nc(CCC(F)(F)F)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is ABVPPTQYDLROMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3IN2O/c1-17-4-5-7(14)8(10)16-6(15-5)2-3-9(11,12)13/h2-4H2,1H3.
What are the key properties of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 380.54 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 79954743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).