2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine

C15H16ClIN2S — CID 66292305

IUPAC2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(I)c(-c2ccccc2)n1
InChIInChI=1S/C15H16ClIN2S/c1-15(2,3)20-9-11-18-13(12(17)14(16)19-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyADOXOPFHDYPYLE-UHFFFAOYSA-N
MW418.73 g/mol
LogP5.43
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine

2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine (PubChem CID 66292305) has the molecular formula C15H16ClIN2S and a molecular weight of 418.73 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine
PubChem CID66292305
Molecular FormulaC15H16ClIN2S
Molecular Weight418.73 g/mol
Exact Mass417.98
IUPAC Name2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(I)c(-c2ccccc2)n1
InChIInChI=1S/C15H16ClIN2S/c1-15(2,3)20-9-11-18-13(12(17)14(16)19-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyADOXOPFHDYPYLE-UHFFFAOYSA-N
XLogP5.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 55.43
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

2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine
CID 65431005
4-[(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole
CID 66292710
2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-(2-fluorophenyl)pyrimidine
CID 79435447
5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 66294126
N-ethyl-5-iodo-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
CID 66307036
N-ethyl-5-iodo-6-phenyl-2-(propan-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 66305650
2-(ethylsulfanylmethyl)-5-iodo-6-phenyl-N-propylpyrimidin-4-amine
CID 66306839
4-chloro-2-(1-ethylpyrazol-4-yl)-5-iodo-6-phenylpyrimidine
CID 103570147
4-chloro-2-(5-ethylthiophen-2-yl)-5-iodo-6-phenylpyrimidine
CID 66313590
2-(2-bromophenyl)-4-chloro-5-iodo-6-phenylpyrimidine
CID 66292715
4-chloro-5-iodo-6-phenyl-2-pyridin-3-ylpyrimidine
CID 66294143
4-chloro-5-iodo-6-phenyl-2-thiophen-2-ylpyrimidine
CID 66293940

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine (CID 66292305) is 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine is CC(C)(C)SCc1nc(Cl)c(I)c(-c2ccccc2)n1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine?
The InChIKey is ADOXOPFHDYPYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN2S/c1-15(2,3)20-9-11-18-13(12(17)14(16)19-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine?
2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine has a molecular weight of 418.73 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodo-6-phenylpyrimidine is sourced from PubChem (CID 66292305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).