2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one

C20H21BrClN5O — CID 135415869

IUPAC2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12
InChIInChI=1S/C20H21BrClN5O/c21-12-10-14-16(6-9-24-18(14)15(22)11-12)23-7-3-8-25-20-26-17-5-2-1-4-13(17)19(28)27-20/h1-2,4-5,10-11,16,23-24H,3,6-9H2,(H2,25,26,27,28)
InChIKeyZIUQHDNJQSKCGQ-UHFFFAOYSA-N
MW462.78 g/mol
LogP4.29
Rot. Bonds6

About 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one

2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one (PubChem CID 135415869) has the molecular formula C20H21BrClN5O and a molecular weight of 462.78 g/mol. Its IUPAC name is 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one
PubChem CID135415869
Molecular FormulaC20H21BrClN5O
Molecular Weight462.78 g/mol
Exact Mass461.06
IUPAC Name2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12
InChIInChI=1S/C20H21BrClN5O/c21-12-10-14-16(6-9-24-18(14)15(22)11-12)23-7-3-8-25-20-26-17-5-2-1-4-13(17)19(28)27-20/h1-2,4-5,10-11,16,23-24H,3,6-9H2,(H2,25,26,27,28)
InChIKeyZIUQHDNJQSKCGQ-UHFFFAOYSA-N
XLogP4.29
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.78
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one (CID 135415869) is 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one is O=c1[nH]c(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12.
What is the InChIKey of 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
The InChIKey is ZIUQHDNJQSKCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN5O/c21-12-10-14-16(6-9-24-18(14)15(22)11-12)23-7-3-8-25-20-26-17-5-2-1-4-13(17)19(28)27-20/h1-2,4-5,10-11,16,23-24H,3,6-9H2,(H2,25,26,27,28).
What are the key properties of 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one?
2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one has a molecular weight of 462.78 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-bromo-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]propylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 135415869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).