tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate

C17H24N2O3 — CID 166679652

IUPACtert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate
SMILESCC1CC=C(c2cnc(=O)n(CC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C17H24N2O3/c1-12-5-7-13(8-6-12)14-9-18-16(21)19(10-14)11-15(20)22-17(2,3)4/h7,9-10,12H,5-6,8,11H2,1-4H3
InChIKeyBDLDHEJBIJJGEW-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate

tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate (PubChem CID 166679652) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate
PubChem CID166679652
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate
SMILESCC1CC=C(c2cnc(=O)n(CC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C17H24N2O3/c1-12-5-7-13(8-6-12)14-9-18-16(21)19(10-14)11-15(20)22-17(2,3)4/h7,9-10,12H,5-6,8,11H2,1-4H3
InChIKeyBDLDHEJBIJJGEW-UHFFFAOYSA-N
XLogP2.79
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate (CID 166679652) is tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate is CC1CC=C(c2cnc(=O)n(CC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate?
The InChIKey is BDLDHEJBIJJGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-5-7-13(8-6-12)14-9-18-16(21)19(10-14)11-15(20)22-17(2,3)4/h7,9-10,12H,5-6,8,11H2,1-4H3.
What are the key properties of tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate?
tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate has a molecular weight of 304.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 166679652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).