4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid

C24H20BrN5O3 — CID 87656500

IUPAC4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3ccc(NC(=O)CCC(=O)O)cc3)ccc2n1
InChIInChI=1S/C24H20BrN5O3/c25-30(18-4-2-1-3-5-18)23-19-14-16(8-11-20(19)28-24(26)29-23)15-6-9-17(10-7-15)27-21(31)12-13-22(32)33/h1-11,14H,12-13H2,(H,27,31)(H,32,33)(H2,26,28,29)
InChIKeyGXJYEAMBULRFQJ-UHFFFAOYSA-N
MW506.36 g/mol
LogP5.13
Rot. Bonds7

About 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid

4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid (PubChem CID 87656500) has the molecular formula C24H20BrN5O3 and a molecular weight of 506.36 g/mol. Its IUPAC name is 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid
PubChem CID87656500
Molecular FormulaC24H20BrN5O3
Molecular Weight506.36 g/mol
Exact Mass505.07
IUPAC Name4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3ccc(NC(=O)CCC(=O)O)cc3)ccc2n1
InChIInChI=1S/C24H20BrN5O3/c25-30(18-4-2-1-3-5-18)23-19-14-16(8-11-20(19)28-24(26)29-23)15-6-9-17(10-7-15)27-21(31)12-13-22(32)33/h1-11,14H,12-13H2,(H,27,31)(H,32,33)(H2,26,28,29)
InChIKeyGXJYEAMBULRFQJ-UHFFFAOYSA-N
XLogP5.13
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid
CID 68912338
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide
CID 87622044
4-oxo-4-(quinolin-3-ylamino)butanoic acid
CID 861757
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
3-amino-N-(4-phenylphenyl)propanamide;hydrochloride
CID 44769625
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
4-bromo-N-(4-phenylphenyl)butanamide
CID 45379211
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid (CID 87656500) is 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid is Nc1nc(N(Br)c2ccccc2)c2cc(-c3ccc(NC(=O)CCC(=O)O)cc3)ccc2n1.
What is the InChIKey of 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid?
The InChIKey is GXJYEAMBULRFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O3/c25-30(18-4-2-1-3-5-18)23-19-14-16(8-11-20(19)28-24(26)29-23)15-6-9-17(10-7-15)27-21(31)12-13-22(32)33/h1-11,14H,12-13H2,(H,27,31)(H,32,33)(H2,26,28,29).
What are the key properties of 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid?
4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid has a molecular weight of 506.36 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 87656500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).