2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine

C12H15ClN2O — CID 106794758

IUPAC2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine
SMILESC#CC(C)Oc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H15ClN2O/c1-6-8(2)16-10-7-9(13)14-11(15-10)12(3,4)5/h1,7-8H,2-5H3
InChIKeyFZVSBFXAMXWODM-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.83
Rot. Bonds2

About 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine

2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine (PubChem CID 106794758) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine
PubChem CID106794758
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine
SMILESC#CC(C)Oc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H15ClN2O/c1-6-8(2)16-10-7-9(13)14-11(15-10)12(3,4)5/h1,7-8H,2-5H3
InChIKeyFZVSBFXAMXWODM-UHFFFAOYSA-N
XLogP2.83
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-chloro-6-propan-2-yloxypyrimidine
CID 80949300
4-but-3-yn-2-yloxy-6-chloro-2-methylpyrimidine
CID 106794793
2-tert-butyl-4-chloro-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
CID 80948282
2-tert-butyl-4-chloro-6-(1-methoxypropan-2-yloxy)pyrimidine
CID 80948473
4-but-3-yn-2-yloxy-6-chloro-2-cyclopropylpyrimidine
CID 106794800
4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine
CID 106794787
2-tert-butyl-4-chloro-6-(4-chlorophenoxy)pyrimidine
CID 80949039
5-(2-tert-butyl-6-chloropyrimidin-4-yl)oxypentan-1-ol
CID 114216648
2-tert-butyl-4-chloro-6-(2-fluorophenoxy)pyrimidine
CID 80948165
6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine
CID 106795289
4-[(4-bromophenyl)methoxy]-2-tert-butyl-6-chloropyrimidine
CID 82824807
6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine
CID 106795434

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine?
The IUPAC name of 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine (CID 106794758) is 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine.
What is the SMILES notation for 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine?
The canonical SMILES for 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine is C#CC(C)Oc1cc(Cl)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine?
The InChIKey is FZVSBFXAMXWODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-6-8(2)16-10-7-9(13)14-11(15-10)12(3,4)5/h1,7-8H,2-5H3.
What are the key properties of 2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine?
2-tert-butyl-4-but-3-yn-2-yloxy-6-chloropyrimidine has a molecular weight of 238.72 g/mol, XLogP of 2.83, 2 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-yn-2-yloxy-6-chloropyrimidine is sourced from PubChem (CID 106794758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).