2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine

C13H21ClN2OS — CID 80978359

IUPAC2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
SMILESCOCCCSc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H21ClN2OS/c1-9-10(14)15-12(13(2,3)4)16-11(9)18-8-6-7-17-5/h6-8H2,1-5H3
InChIKeyBWNGFKWNIKTQKP-UHFFFAOYSA-N
MW288.84 g/mol
LogP3.86
Rot. Bonds5

About 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine

2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine (PubChem CID 80978359) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
PubChem CID80978359
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
SMILESCOCCCSc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H21ClN2OS/c1-9-10(14)15-12(13(2,3)4)16-11(9)18-8-6-7-17-5/h6-8H2,1-5H3
InChIKeyBWNGFKWNIKTQKP-UHFFFAOYSA-N
XLogP3.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine (CID 80978359) is 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine is COCCCSc1nc(C(C)(C)C)nc(Cl)c1C.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The InChIKey is BWNGFKWNIKTQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2OS/c1-9-10(14)15-12(13(2,3)4)16-11(9)18-8-6-7-17-5/h6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine has a molecular weight of 288.84 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine is sourced from PubChem (CID 80978359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).