(4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate

C11H15ClN2O2 — CID 137354705

IUPAC(4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C11H15ClN2O2/c1-7(15)16-6-10-13-8(11(2,3)4)5-9(12)14-10/h5H,6H2,1-4H3
InChIKeyOWTUTCNVKLNDER-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.49
Rot. Bonds2

About (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate

(4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate (PubChem CID 137354705) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate
PubChem CID137354705
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name(4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C11H15ClN2O2/c1-7(15)16-6-10-13-8(11(2,3)4)5-9(12)14-10/h5H,6H2,1-4H3
InChIKeyOWTUTCNVKLNDER-UHFFFAOYSA-N
XLogP2.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate?
The IUPAC name of (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate (CID 137354705) is (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate.
What is the SMILES notation for (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate?
The canonical SMILES for (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate is CC(=O)OCc1nc(Cl)cc(C(C)(C)C)n1.
What is the InChIKey of (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate?
The InChIKey is OWTUTCNVKLNDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-7(15)16-6-10-13-8(11(2,3)4)5-9(12)14-10/h5H,6H2,1-4H3.
What are the key properties of (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate?
(4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate has a molecular weight of 242.71 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-6-chloropyrimidin-2-yl)methyl acetate is sourced from PubChem (CID 137354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).