tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate

C18H20N2O3 — CID 69489865

IUPACtert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate
SMILESCc1cc(-c2cccc(C(=O)CC(=O)OC(C)(C)C)c2)ncn1
InChIInChI=1S/C18H20N2O3/c1-12-8-15(20-11-19-12)13-6-5-7-14(9-13)16(21)10-17(22)23-18(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyJUCXDMIFZCZHPQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate

tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate (PubChem CID 69489865) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate
PubChem CID69489865
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nametert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate
SMILESCc1cc(-c2cccc(C(=O)CC(=O)OC(C)(C)C)c2)ncn1
InChIInChI=1S/C18H20N2O3/c1-12-8-15(20-11-19-12)13-6-5-7-14(9-13)16(21)10-17(22)23-18(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyJUCXDMIFZCZHPQ-UHFFFAOYSA-N
XLogP3.37
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate (CID 69489865) is tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate is Cc1cc(-c2cccc(C(=O)CC(=O)OC(C)(C)C)c2)ncn1.
What is the InChIKey of tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate?
The InChIKey is JUCXDMIFZCZHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-8-15(20-11-19-12)13-6-5-7-14(9-13)16(21)10-17(22)23-18(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate?
tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate has a molecular weight of 312.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(6-methylpyrimidin-4-yl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 69489865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).