4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide

C16H20BrN3O4 — CID 73217704

IUPAC4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCN1C(=O)N=C2C=CC(Br)=CC2C1=O
InChIInChI=1S/C16H20BrN3O4/c1-24-9-3-7-18-14(21)4-2-8-20-15(22)12-10-11(17)5-6-13(12)19-16(20)23/h5-6,10,12H,2-4,7-9H2,1H3,(H,18,21)
InChIKeySJJMCEUBCDAJFN-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.79
Rot. Bonds8

About 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide

4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide (PubChem CID 73217704) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide.

Molecular Properties

Compound Name4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide
PubChem CID73217704
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Name4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide
SMILESCOCCCNC(=O)CCCN1C(=O)N=C2C=CC(Br)=CC2C1=O
InChIInChI=1S/C16H20BrN3O4/c1-24-9-3-7-18-14(21)4-2-8-20-15(22)12-10-11(17)5-6-13(12)19-16(20)23/h5-6,10,12H,2-4,7-9H2,1H3,(H,18,21)
InChIKeySJJMCEUBCDAJFN-UHFFFAOYSA-N
XLogP1.79
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide?
The IUPAC name of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide (CID 73217704) is 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide.
What is the SMILES notation for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide?
The canonical SMILES for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide is COCCCNC(=O)CCCN1C(=O)N=C2C=CC(Br)=CC2C1=O.
What is the InChIKey of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide?
The InChIKey is SJJMCEUBCDAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4/c1-24-9-3-7-18-14(21)4-2-8-20-15(22)12-10-11(17)5-6-13(12)19-16(20)23/h5-6,10,12H,2-4,7-9H2,1H3,(H,18,21).
What are the key properties of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide?
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide has a molecular weight of 398.26 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methoxypropyl)butanamide is sourced from PubChem (CID 73217704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).