2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine

C13H20ClIN2S — CID 66292367

IUPAC2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine
SMILESCCC(C)SCc1nc(Cl)c(I)c(C(C)(C)C)n1
InChIInChI=1S/C13H20ClIN2S/c1-6-8(2)18-7-9-16-11(13(3,4)5)10(15)12(14)17-9/h8H,6-7H2,1-5H3
InChIKeyGQPONODSXXLAJM-UHFFFAOYSA-N
MW398.74 g/mol
LogP5.06
Rot. Bonds4

About 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine

2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine (PubChem CID 66292367) has the molecular formula C13H20ClIN2S and a molecular weight of 398.74 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine
PubChem CID66292367
Molecular FormulaC13H20ClIN2S
Molecular Weight398.74 g/mol
Exact Mass398.01
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine
SMILESCCC(C)SCc1nc(Cl)c(I)c(C(C)(C)C)n1
InChIInChI=1S/C13H20ClIN2S/c1-6-8(2)18-7-9-16-11(13(3,4)5)10(15)12(14)17-9/h8H,6-7H2,1-5H3
InChIKeyGQPONODSXXLAJM-UHFFFAOYSA-N
XLogP5.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 55.06
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 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine (CID 66292367) is 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine is CCC(C)SCc1nc(Cl)c(I)c(C(C)(C)C)n1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine?
The InChIKey is GQPONODSXXLAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClIN2S/c1-6-8(2)18-7-9-16-11(13(3,4)5)10(15)12(14)17-9/h8H,6-7H2,1-5H3.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine?
2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine has a molecular weight of 398.74 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4-tert-butyl-6-chloro-5-iodopyrimidine is sourced from PubChem (CID 66292367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).