4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine

C16H12ClIN2S — CID 66313590

IUPAC4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine
SMILESCCc1ccc(-c2nc(Cl)c(I)c(-c3ccccc3)n2)s1
InChIInChI=1S/C16H12ClIN2S/c1-2-11-8-9-12(21-11)16-19-14(13(18)15(17)20-16)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyVONPHYBEXRJWNW-UHFFFAOYSA-N
MW426.71 g/mol
LogP5.69
Rot. Bonds3

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

4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine (PubChem CID 66313590) has the molecular formula C16H12ClIN2S and a molecular weight of 426.71 g/mol. Its IUPAC name is 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine
PubChem CID66313590
Molecular FormulaC16H12ClIN2S
Molecular Weight426.71 g/mol
Exact Mass425.95
IUPAC Name4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine
SMILESCCc1ccc(-c2nc(Cl)c(I)c(-c3ccccc3)n2)s1
InChIInChI=1S/C16H12ClIN2S/c1-2-11-8-9-12(21-11)16-19-14(13(18)15(17)20-16)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyVONPHYBEXRJWNW-UHFFFAOYSA-N
XLogP5.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 55.69
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

4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-methylpyrimidine
CID 66313212
2-(5-ethylthiophen-2-yl)-5-methyl-6-phenylpyrimidin-4-amine
CID 104846937
4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-(methoxymethyl)pyrimidine
CID 66314228
4,6-dichloro-5-ethyl-2-(5-ethylthiophen-2-yl)pyrimidine
CID 63613023
4-chloro-5-iodo-6-phenyl-2-thiophen-2-ylpyrimidine
CID 66293940
2-(5-chlorothiophen-2-yl)-5-iodo-6-phenylpyrimidin-4-amine
CID 66302604
4-chloro-2-(1-ethylpyrazol-4-yl)-5-iodo-6-phenylpyrimidine
CID 103570147
4-chloro-5-iodo-6-phenyl-2-pyridin-3-ylpyrimidine
CID 66294143
2-(2-bromophenyl)-4-chloro-5-iodo-6-phenylpyrimidine
CID 66292715
4-chloro-2-(5-ethylthiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 62320899
4-chloro-2-(5-ethylthiophen-2-yl)-5,6,7,8-tetrahydroquinazoline
CID 55186179
N-ethyl-2-(5-ethylthiophen-2-yl)quinazolin-4-amine
CID 63500664

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine?
The IUPAC name of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine (CID 66313590) is 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine.
What is the SMILES notation for 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine?
The canonical SMILES for 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine is CCc1ccc(-c2nc(Cl)c(I)c(-c3ccccc3)n2)s1.
What is the InChIKey of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine?
The InChIKey is VONPHYBEXRJWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIN2S/c1-2-11-8-9-12(21-11)16-19-14(13(18)15(17)20-16)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine?
4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine has a molecular weight of 426.71 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine is sourced from PubChem (CID 66313590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).