2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid

C23H25FN4O4 — CID 170753603

IUPAC2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2cc(F)ccc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H25FN4O4/c1-13-10-17(14(2)25-19-12-15(24)4-5-16(19)22(30)31)20-18(11-13)21(29)27(3)23(26-20)28-6-8-32-9-7-28/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,30,31)
InChIKeyAUXHSEIGUMCTSR-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.09
Rot. Bonds5

About 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid

2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid (PubChem CID 170753603) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
PubChem CID170753603
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2cc(F)ccc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C23H25FN4O4/c1-13-10-17(14(2)25-19-12-15(24)4-5-16(19)22(30)31)20-18(11-13)21(29)27(3)23(26-20)28-6-8-32-9-7-28/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,30,31)
InChIKeyAUXHSEIGUMCTSR-UHFFFAOYSA-N
XLogP3.09
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid
CID 170754055
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-(6-chloro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]benzoic acid
CID 170753493
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
2-[[(1R)-1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753181
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid (CID 170753603) is 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid is Cc1cc(C(C)Nc2cc(F)ccc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid?
The InChIKey is AUXHSEIGUMCTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-13-10-17(14(2)25-19-12-15(24)4-5-16(19)22(30)31)20-18(11-13)21(29)27(3)23(26-20)28-6-8-32-9-7-28/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid?
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid has a molecular weight of 440.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 170753603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).