2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine

C15H17ClN2S — CID 80978793

IUPAC2-tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine
SMILESCC1=C(N=C(N=C1Cl)C(C)(C)C)SC2=CC=CC=C2
InChIInChI=1S/C15H17ClN2S/c1-10-12(16)17-14(15(2,3)4)18-13(10)19-11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyPREVYPZLUNLFGZ-UHFFFAOYSA-N
MW292.80 g/mol
LogP5.60
Rot. Bonds3

About 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine

2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine (PubChem CID 80978793) has the molecular formula C15H17ClN2S and a molecular weight of 292.80 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine
PubChem CID80978793
Molecular FormulaC15H17ClN2S
Molecular Weight292.80 g/mol
Exact Mass292.08
IUPAC Name2-tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine
SMILESCC1=C(N=C(N=C1Cl)C(C)(C)C)SC2=CC=CC=C2
InChIInChI=1S/C15H17ClN2S/c1-10-12(16)17-14(15(2,3)4)18-13(10)19-11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyPREVYPZLUNLFGZ-UHFFFAOYSA-N
XLogP5.60
TPSA51.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity286

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.80
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 1484520
CID 1484520
CID 1484267
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CID 735804
CID 735804
CID 2745452
CID 2745452
CID 44375288
CID 44375288
CID 2746220
CID 2746220
CID 2801144
CID 2801144
CID 102521386
CID 102521386
CID 86619883
CID 86619883
CID 134950454
CID 134950454
CID 135006023
CID 135006023
CID 138115446
CID 138115446

Frequently Asked Questions

What is the IUPAC name of 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine?
The IUPAC name of 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine (CID 80978793) is 2-tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine.
What is the SMILES notation for 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine?
The canonical SMILES for 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine is CC1=C(N=C(N=C1Cl)C(C)(C)C)SC2=CC=CC=C2.
What is the InChIKey of 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine?
The InChIKey is PREVYPZLUNLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c1-10-12(16)17-14(15(2,3)4)18-13(10)19-11-8-6-5-7-9-11/h5-9H,1-4H3.
What are the key properties of 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine?
2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine has a molecular weight of 292.80 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine is sourced from PubChem (CID 80978793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).