4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine

C11H13ClN2O — CID 130560884

IUPAC4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine
SMILESC#CC(C)(CC)Oc1ncnc(Cl)c1C
InChIInChI=1S/C11H13ClN2O/c1-5-11(4,6-2)15-10-8(3)9(12)13-7-14-10/h1,7H,6H2,2-4H3
InChIKeyJZTZZVPZRXDDRA-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.62
Rot. Bonds3

About 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine

4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine (PubChem CID 130560884) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine
PubChem CID130560884
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine
SMILESC#CC(C)(CC)Oc1ncnc(Cl)c1C
InChIInChI=1S/C11H13ClN2O/c1-5-11(4,6-2)15-10-8(3)9(12)13-7-14-10/h1,7H,6H2,2-4H3
InChIKeyJZTZZVPZRXDDRA-UHFFFAOYSA-N
XLogP2.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine?
The IUPAC name of 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine (CID 130560884) is 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine?
The canonical SMILES for 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine is C#CC(C)(CC)Oc1ncnc(Cl)c1C.
What is the InChIKey of 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine?
The InChIKey is JZTZZVPZRXDDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-5-11(4,6-2)15-10-8(3)9(12)13-7-14-10/h1,7H,6H2,2-4H3.
What are the key properties of 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine?
4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine has a molecular weight of 224.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-6-(3-methylpent-1-yn-3-yloxy)pyrimidine is sourced from PubChem (CID 130560884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).