2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine

C15H16Cl2N2S — CID 65431005

IUPAC2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(-c2ccccc2)c(Cl)n1
InChIInChI=1S/C15H16Cl2N2S/c1-15(2,3)20-9-11-18-13(16)12(14(17)19-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyMTAWDDFXICWKQO-UHFFFAOYSA-N
MW327.28 g/mol
LogP5.48
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine

2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine (PubChem CID 65431005) has the molecular formula C15H16Cl2N2S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine
PubChem CID65431005
Molecular FormulaC15H16Cl2N2S
Molecular Weight327.28 g/mol
Exact Mass326.04
IUPAC Name2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c(-c2ccccc2)c(Cl)n1
InChIInChI=1S/C15H16Cl2N2S/c1-15(2,3)20-9-11-18-13(16)12(14(17)19-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyMTAWDDFXICWKQO-UHFFFAOYSA-N
XLogP5.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.28
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine (CID 65431005) is 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine is CC(C)(C)SCc1nc(Cl)c(-c2ccccc2)c(Cl)n1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine?
The InChIKey is MTAWDDFXICWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2S/c1-15(2,3)20-9-11-18-13(16)12(14(17)19-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine?
2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine has a molecular weight of 327.28 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine is sourced from PubChem (CID 65431005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).