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

C12H7ClF3IN2O — CID 66294897

IUPAC4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESCOCc1nc(-c2cc(F)c(F)c(F)c2)nc(Cl)c1I
InChIInChI=1S/C12H7ClF3IN2O/c1-20-4-8-10(17)11(13)19-12(18-8)5-2-6(14)9(16)7(15)3-5/h2-3H,4H2,1H3
InChIKeyAJIKKWFLZGGQBL-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.97
Rot. Bonds3

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

4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine (PubChem CID 66294897) has the molecular formula C12H7ClF3IN2O and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine
PubChem CID66294897
Molecular FormulaC12H7ClF3IN2O
Molecular Weight414.55 g/mol
Exact Mass413.92
IUPAC Name4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESCOCc1nc(-c2cc(F)c(F)c(F)c2)nc(Cl)c1I
InChIInChI=1S/C12H7ClF3IN2O/c1-20-4-8-10(17)11(13)19-12(18-8)5-2-6(14)9(16)7(15)3-5/h2-3H,4H2,1H3
InChIKeyAJIKKWFLZGGQBL-UHFFFAOYSA-N
XLogP3.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 66313450
4-chloro-2-(3,5-dimethylphenyl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 66313448
4-chloro-2-(3,4-dimethoxyphenyl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 66294483
3-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]phenol
CID 66314034
2-(3-bromo-4-chlorophenyl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
CID 113336859
4-chloro-5-iodo-6-(methoxymethyl)-2-(6-methyl-3-pyridinyl)pyrimidine
CID 113457185
4-chloro-2-(1-ethylpyrazol-4-yl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 103570156
4-chloro-2-(5-fluoro-2-pyridinyl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 79722788
4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
CID 66292636
4,6-dichloro-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine
CID 55217795
5-bromo-4,6-dichloro-2-(3,4,5-trifluorophenyl)pyrimidine
CID 66314958
5-chloro-2-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-1,3-thiazole
CID 107124705

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine (CID 66294897) is 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine is COCc1nc(-c2cc(F)c(F)c(F)c2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine?
The InChIKey is AJIKKWFLZGGQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3IN2O/c1-20-4-8-10(17)11(13)19-12(18-8)5-2-6(14)9(16)7(15)3-5/h2-3H,4H2,1H3.
What are the key properties of 4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine?
4-chloro-5-iodo-6-(methoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine has a molecular weight of 414.55 g/mol, XLogP of 3.97, 3 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-(3,4,5-trifluorophenyl)pyrimidine is sourced from PubChem (CID 66294897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).