4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine

C13H11Cl2IN2S — CID 66292997

IUPAC4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine
SMILESCCc1nc(CSc2cccc(Cl)c2)nc(Cl)c1I
InChIInChI=1S/C13H11Cl2IN2S/c1-2-10-12(16)13(15)18-11(17-10)7-19-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3
InChIKeyUNRILJZLRRYJSG-UHFFFAOYSA-N
MW425.12 g/mol
LogP5.24
Rot. Bonds4

About 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine

4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine (PubChem CID 66292997) has the molecular formula C13H11Cl2IN2S and a molecular weight of 425.12 g/mol. Its IUPAC name is 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine
PubChem CID66292997
Molecular FormulaC13H11Cl2IN2S
Molecular Weight425.12 g/mol
Exact Mass423.91
IUPAC Name4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine
SMILESCCc1nc(CSc2cccc(Cl)c2)nc(Cl)c1I
InChIInChI=1S/C13H11Cl2IN2S/c1-2-10-12(16)13(15)18-11(17-10)7-19-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3
InChIKeyUNRILJZLRRYJSG-UHFFFAOYSA-N
XLogP5.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.12
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-N-methylpyrimidin-4-amine
CID 66301009
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740778
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66148532
[2-[(3-chlorophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-yl]hydrazine
CID 66146872
2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-amine
CID 66146663
2-[2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine
CID 66148751
[2-[(3-chlorophenyl)sulfanylmethyl]-5-methylpyrimidin-4-yl]methanol
CID 114245024
5-chloro-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 66146272
3,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 63539043
3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66148676

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine?
The IUPAC name of 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine (CID 66292997) is 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine.
What is the SMILES notation for 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine?
The canonical SMILES for 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine is CCc1nc(CSc2cccc(Cl)c2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine?
The InChIKey is UNRILJZLRRYJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2IN2S/c1-2-10-12(16)13(15)18-11(17-10)7-19-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3.
What are the key properties of 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine?
4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine has a molecular weight of 425.12 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-chlorophenyl)sulfanylmethyl]-6-ethyl-5-iodopyrimidine is sourced from PubChem (CID 66292997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).