2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine

C13H17ClN2O — CID 106794863

IUPAC2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine
SMILESC#CCCOc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H17ClN2O/c1-6-7-8-17-11-9(2)10(14)15-12(16-11)13(3,4)5/h1H,7-8H2,2-5H3
InChIKeyRCYONEDBDKMWAM-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.14
Rot. Bonds3

About 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine

2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine (PubChem CID 106794863) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine
PubChem CID106794863
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine
SMILESC#CCCOc1nc(C(C)(C)C)nc(Cl)c1C
InChIInChI=1S/C13H17ClN2O/c1-6-7-8-17-11-9(2)10(14)15-12(16-11)13(3,4)5/h1H,7-8H2,2-5H3
InChIKeyRCYONEDBDKMWAM-UHFFFAOYSA-N
XLogP3.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
The IUPAC name of 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine (CID 106794863) is 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine is C#CCCOc1nc(C(C)(C)C)nc(Cl)c1C.
What is the InChIKey of 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
The InChIKey is RCYONEDBDKMWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-6-7-8-17-11-9(2)10(14)15-12(16-11)13(3,4)5/h1H,7-8H2,2-5H3.
What are the key properties of 2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine?
2-tert-butyl-4-but-3-ynoxy-6-chloro-5-methylpyrimidine has a molecular weight of 252.74 g/mol, XLogP of 3.14, 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-but-3-ynoxy-6-chloro-5-methylpyrimidine is sourced from PubChem (CID 106794863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).