methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate

C17H22N2O3 — CID 142239501

IUPACmethyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate
SMILESCCC(C)(C)c1nc(=O)n(CCC(=O)OC)c2ccccc12
InChIInChI=1S/C17H22N2O3/c1-5-17(2,3)15-12-8-6-7-9-13(12)19(16(21)18-15)11-10-14(20)22-4/h6-9H,5,10-11H2,1-4H3
InChIKeyRXQJGEWWYLHFKN-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.65
Rot. Bonds5

About methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate

methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate (PubChem CID 142239501) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate
PubChem CID142239501
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate
SMILESCCC(C)(C)c1nc(=O)n(CCC(=O)OC)c2ccccc12
InChIInChI=1S/C17H22N2O3/c1-5-17(2,3)15-12-8-6-7-9-13(12)19(16(21)18-15)11-10-14(20)22-4/h6-9H,5,10-11H2,1-4H3
InChIKeyRXQJGEWWYLHFKN-UHFFFAOYSA-N
XLogP2.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate (CID 142239501) is methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate is CCC(C)(C)c1nc(=O)n(CCC(=O)OC)c2ccccc12.
What is the InChIKey of methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate?
The InChIKey is RXQJGEWWYLHFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-5-17(2,3)15-12-8-6-7-9-13(12)19(16(21)18-15)11-10-14(20)22-4/h6-9H,5,10-11H2,1-4H3.
What are the key properties of methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate?
methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate has a molecular weight of 302.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-methylbutan-2-yl)-2-oxoquinazolin-1-yl]propanoate is sourced from PubChem (CID 142239501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).