2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate

C23H33N3O3 — CID 56623508

IUPAC2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate
SMILESCCN(CC)CCOC(=O)C=Cn1cnc2c(C(C)C)cc(C(C)C)cc2c1=O
InChIInChI=1S/C23H33N3O3/c1-7-25(8-2)11-12-29-21(27)9-10-26-15-24-22-19(17(5)6)13-18(16(3)4)14-20(22)23(26)28/h9-10,13-17H,7-8,11-12H2,1-6H3
InChIKeyCNDYMTUTHOKQGG-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.00
Rot. Bonds9

About 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate

2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate (PubChem CID 56623508) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate
PubChem CID56623508
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate
SMILESCCN(CC)CCOC(=O)C=Cn1cnc2c(C(C)C)cc(C(C)C)cc2c1=O
InChIInChI=1S/C23H33N3O3/c1-7-25(8-2)11-12-29-21(27)9-10-26-15-24-22-19(17(5)6)13-18(16(3)4)14-20(22)23(26)28/h9-10,13-17H,7-8,11-12H2,1-6H3
InChIKeyCNDYMTUTHOKQGG-UHFFFAOYSA-N
XLogP4.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate?
The IUPAC name of 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate (CID 56623508) is 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate is CCN(CC)CCOC(=O)C=Cn1cnc2c(C(C)C)cc(C(C)C)cc2c1=O.
What is the InChIKey of 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate?
The InChIKey is CNDYMTUTHOKQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-25(8-2)11-12-29-21(27)9-10-26-15-24-22-19(17(5)6)13-18(16(3)4)14-20(22)23(26)28/h9-10,13-17H,7-8,11-12H2,1-6H3.
What are the key properties of 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate?
2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate has a molecular weight of 399.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-[4-oxo-6,8-di(propan-2-yl)quinazolin-3-yl]prop-2-enoate is sourced from PubChem (CID 56623508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).