[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

C18H21BrN4O5 — CID 55516585

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H21BrN4O5/c1-10(2)21-18(27)22-16(25)11(3)28-15(24)6-7-23-9-20-14-5-4-12(19)8-13(14)17(23)26/h4-5,8-11H,6-7H2,1-3H3,(H2,21,22,25,27)
InChIKeyCRGHWVYNMPOXBD-UHFFFAOYSA-N
MW453.29 g/mol
LogP1.72
Rot. Bonds6

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (PubChem CID 55516585) has the molecular formula C18H21BrN4O5 and a molecular weight of 453.29 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
PubChem CID55516585
Molecular FormulaC18H21BrN4O5
Molecular Weight453.29 g/mol
Exact Mass452.07
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H21BrN4O5/c1-10(2)21-18(27)22-16(25)11(3)28-15(24)6-7-23-9-20-14-5-4-12(19)8-13(14)17(23)26/h4-5,8-11H,6-7H2,1-3H3,(H2,21,22,25,27)
InChIKeyCRGHWVYNMPOXBD-UHFFFAOYSA-N
XLogP1.72
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (CID 55516585) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is CC(C)NC(=O)NC(=O)C(C)OC(=O)CCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is CRGHWVYNMPOXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O5/c1-10(2)21-18(27)22-16(25)11(3)28-15(24)6-7-23-9-20-14-5-4-12(19)8-13(14)17(23)26/h4-5,8-11H,6-7H2,1-3H3,(H2,21,22,25,27).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 453.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 55516585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).