4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

C25H23BrN6O2 — CID 46869448

IUPAC4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C25H23BrN6O2/c1-28-13-21(32-24-20-7-3-6-19(23(27)33)22(20)29-14-30-24)16-4-2-5-18(12-16)31-25(34)15-8-10-17(26)11-9-15/h2-12,14,21,28H,13H2,1H3,(H2,27,33)(H,31,34)(H,29,30,32)
InChIKeyRHWHWWRJINHZQN-UHFFFAOYSA-N
MW519.40 g/mol
LogP4.12
Rot. Bonds8

About 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869448) has the molecular formula C25H23BrN6O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869448
Molecular FormulaC25H23BrN6O2
Molecular Weight519.40 g/mol
Exact Mass518.11
IUPAC Name4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C25H23BrN6O2/c1-28-13-21(32-24-20-7-3-6-19(23(27)33)22(20)29-14-30-24)16-4-2-5-18(12-16)31-25(34)15-8-10-17(26)11-9-15/h2-12,14,21,28H,13H2,1H3,(H2,27,33)(H,31,34)(H,29,30,32)
InChIKeyRHWHWWRJINHZQN-UHFFFAOYSA-N
XLogP4.12
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (CID 46869448) is 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is RHWHWWRJINHZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O2/c1-28-13-21(32-24-20-7-3-6-19(23(27)33)22(20)29-14-30-24)16-4-2-5-18(12-16)31-25(34)15-8-10-17(26)11-9-15/h2-12,14,21,28H,13H2,1H3,(H2,27,33)(H,31,34)(H,29,30,32).
What are the key properties of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 519.40 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).