4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine

C15H17ClN2S — CID 80951036

IUPAC4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine
SMILESCc1ccccc1CSc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C15H17ClN2S/c1-10(2)15-17-13(16)8-14(18-15)19-9-12-7-5-4-6-11(12)3/h4-8,10H,9H2,1-3H3
InChIKeyGUQHTMVHCUZGEV-UHFFFAOYSA-N
MW292.84 g/mol
LogP4.85
Rot. Bonds4

About 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine

4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine (PubChem CID 80951036) has the molecular formula C15H17ClN2S and a molecular weight of 292.84 g/mol. Its IUPAC name is 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine
PubChem CID80951036
Molecular FormulaC15H17ClN2S
Molecular Weight292.84 g/mol
Exact Mass292.08
IUPAC Name4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine
SMILESCc1ccccc1CSc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C15H17ClN2S/c1-10(2)15-17-13(16)8-14(18-15)19-9-12-7-5-4-6-11(12)3/h4-8,10H,9H2,1-3H3
InChIKeyGUQHTMVHCUZGEV-UHFFFAOYSA-N
XLogP4.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.84
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine (CID 80951036) is 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine is Cc1ccccc1CSc1cc(Cl)nc(C(C)C)n1.
What is the InChIKey of 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine?
The InChIKey is GUQHTMVHCUZGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c1-10(2)15-17-13(16)8-14(18-15)19-9-12-7-5-4-6-11(12)3/h4-8,10H,9H2,1-3H3.
What are the key properties of 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine?
4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine has a molecular weight of 292.84 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 80951036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).