4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine

C12H16ClIN2S — CID 66292323

IUPAC4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine
SMILESCc1nc(CSC2CCCCC2)nc(Cl)c1I
InChIInChI=1S/C12H16ClIN2S/c1-8-11(14)12(13)16-10(15-8)7-17-9-5-3-2-4-6-9/h9H,2-7H2,1H3
InChIKeyPFCGKNPAFAFBSM-UHFFFAOYSA-N
MW382.70 g/mol
LogP4.61
Rot. Bonds3

About 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine

4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine (PubChem CID 66292323) has the molecular formula C12H16ClIN2S and a molecular weight of 382.70 g/mol. Its IUPAC name is 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine
PubChem CID66292323
Molecular FormulaC12H16ClIN2S
Molecular Weight382.70 g/mol
Exact Mass381.98
IUPAC Name4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine
SMILESCc1nc(CSC2CCCCC2)nc(Cl)c1I
InChIInChI=1S/C12H16ClIN2S/c1-8-11(14)12(13)16-10(15-8)7-17-9-5-3-2-4-6-9/h9H,2-7H2,1H3
InChIKeyPFCGKNPAFAFBSM-UHFFFAOYSA-N
XLogP4.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.70
LogP ≤ 54.61
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-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine (CID 66292323) is 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine is Cc1nc(CSC2CCCCC2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine?
The InChIKey is PFCGKNPAFAFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClIN2S/c1-8-11(14)12(13)16-10(15-8)7-17-9-5-3-2-4-6-9/h9H,2-7H2,1H3.
What are the key properties of 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine?
4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine has a molecular weight of 382.70 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine is sourced from PubChem (CID 66292323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).