2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate

C10H8Cl2N2O2 — CID 642703

IUPAC2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate
SMILESC#CC(C)(C)OC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C10H8Cl2N2O2/c1-4-10(2,3)16-9(15)6-7(11)13-5-14-8(6)12/h1,5H,2-3H3
InChIKeyTXQCLDUOUNMYES-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.35
Rot. Bonds2

About 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate

2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate (PubChem CID 642703) has the molecular formula C10H8Cl2N2O2 and a molecular weight of 259.09 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate
PubChem CID642703
Molecular FormulaC10H8Cl2N2O2
Molecular Weight259.09 g/mol
Exact Mass258.00
IUPAC Name2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate
SMILESC#CC(C)(C)OC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C10H8Cl2N2O2/c1-4-10(2,3)16-9(15)6-7(11)13-5-14-8(6)12/h1,5H,2-3H3
InChIKeyTXQCLDUOUNMYES-UHFFFAOYSA-N
XLogP2.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate?
The IUPAC name of 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate (CID 642703) is 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate is C#CC(C)(C)OC(=O)c1c(Cl)ncnc1Cl.
What is the InChIKey of 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate?
The InChIKey is TXQCLDUOUNMYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O2/c1-4-10(2,3)16-9(15)6-7(11)13-5-14-8(6)12/h1,5H,2-3H3.
What are the key properties of 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate?
2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate has a molecular weight of 259.09 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 4,6-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 642703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).