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

C18H24BrN3O4 — CID 75196754

IUPAC4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide
SMILESCC(C)OCCCNC(=O)CCCN1C(=O)N=C2C=CC(Br)=CC2C1=O
InChIInChI=1S/C18H24BrN3O4/c1-12(2)26-10-4-8-20-16(23)5-3-9-22-17(24)14-11-13(19)6-7-15(14)21-18(22)25/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,20,23)
InChIKeyYHQWEWAWSHLWHS-UHFFFAOYSA-N
MW426.31 g/mol
LogP2.57
Rot. Bonds9

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

4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide (PubChem CID 75196754) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide.

Molecular Properties

Compound Name4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide
PubChem CID75196754
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Name4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide
SMILESCC(C)OCCCNC(=O)CCCN1C(=O)N=C2C=CC(Br)=CC2C1=O
InChIInChI=1S/C18H24BrN3O4/c1-12(2)26-10-4-8-20-16(23)5-3-9-22-17(24)14-11-13(19)6-7-15(14)21-18(22)25/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,20,23)
InChIKeyYHQWEWAWSHLWHS-UHFFFAOYSA-N
XLogP2.57
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.57
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-propan-2-yloxypropyl)butanamide?
The IUPAC name of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide (CID 75196754) is 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide.
What is the SMILES notation for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide?
The canonical SMILES for 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide is CC(C)OCCCNC(=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-propan-2-yloxypropyl)butanamide?
The InChIKey is YHQWEWAWSHLWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-12(2)26-10-4-8-20-16(23)5-3-9-22-17(24)14-11-13(19)6-7-15(14)21-18(22)25/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,20,23).
What are the key properties of 4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide?
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-propan-2-yloxypropyl)butanamide has a molecular weight of 426.31 g/mol, XLogP of 2.57, 9 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-propan-2-yloxypropyl)butanamide is sourced from PubChem (CID 75196754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).