4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine

C12H12ClIN2OS — CID 66314228

IUPAC4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCCc1ccc(-c2nc(Cl)c(I)c(COC)n2)s1
InChIInChI=1S/C12H12ClIN2OS/c1-3-7-4-5-9(18-7)12-15-8(6-17-2)10(14)11(13)16-12/h4-5H,3,6H2,1-2H3
InChIKeyBFOCZCMZNIOUAZ-UHFFFAOYSA-N
MW394.67 g/mol
LogP4.17
Rot. Bonds4

About 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine

4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine (PubChem CID 66314228) has the molecular formula C12H12ClIN2OS and a molecular weight of 394.67 g/mol. Its IUPAC name is 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine
PubChem CID66314228
Molecular FormulaC12H12ClIN2OS
Molecular Weight394.67 g/mol
Exact Mass393.94
IUPAC Name4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCCc1ccc(-c2nc(Cl)c(I)c(COC)n2)s1
InChIInChI=1S/C12H12ClIN2OS/c1-3-7-4-5-9(18-7)12-15-8(6-17-2)10(14)11(13)16-12/h4-5H,3,6H2,1-2H3
InChIKeyBFOCZCMZNIOUAZ-UHFFFAOYSA-N
XLogP4.17
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.67
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-methylpyrimidine
CID 66313212
4,6-dichloro-5-ethyl-2-(5-ethylthiophen-2-yl)pyrimidine
CID 63613023
4-chloro-5-iodo-6-(methoxymethyl)-2-thiophen-2-ylpyrimidine
CID 66294484
4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine
CID 66313590
5-chloro-2-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-1,3-thiazole
CID 107124705
2-(3-bromofuran-2-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
CID 106886187
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
2-[4-chloro-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-4-methyl-1,3-thiazole
CID 104770985
4-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 112670237
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine (CID 66314228) is 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine is CCc1ccc(-c2nc(Cl)c(I)c(COC)n2)s1.
What is the InChIKey of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine?
The InChIKey is BFOCZCMZNIOUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2OS/c1-3-7-4-5-9(18-7)12-15-8(6-17-2)10(14)11(13)16-12/h4-5H,3,6H2,1-2H3.
What are the key properties of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine?
4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine has a molecular weight of 394.67 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66314228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).