6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

C18H11BrCl2N4O2 — CID 135496605

IUPAC6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11BrCl2N4O2/c19-8-1-3-12-10(5-8)18(27)24-17(23-12)15-14(26)7-25(16(15)22)13-4-2-9(20)6-11(13)21/h1-6,22,26H,7H2,(H,23,24,27)/b22-16-
InChIKeyAUJVHNQCLNIOGO-JWGURIENSA-N
MW466.12 g/mol
LogP4.76
Rot. Bonds2

About 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135496605) has the molecular formula C18H11BrCl2N4O2 and a molecular weight of 466.12 g/mol. Its IUPAC name is 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135496605
Molecular FormulaC18H11BrCl2N4O2
Molecular Weight466.12 g/mol
Exact Mass463.94
IUPAC Name6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H11BrCl2N4O2/c19-8-1-3-12-10(5-8)18(27)24-17(23-12)15-14(26)7-25(16(15)22)13-4-2-9(20)6-11(13)21/h1-6,22,26H,7H2,(H,23,24,27)/b22-16-
InChIKeyAUJVHNQCLNIOGO-JWGURIENSA-N
XLogP4.76
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.12
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1-(2,4-dichlorophenyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)quinazolin-4(3H)-one
CID 135439398
N-(4-Bromophenyl)-2-(6,8-dichloro-4-oxo-3(4H)-quinazolinyl)acetamide
CID 3688106
6-bromo-3-(4-chlorophenyl)-2-ethyl-4(3H)-quinazolinone
CID 1221648
2-bromo-N-(2-chlorobenzyl)-11-oxo-11H-pyrido[2,1-b]quinazoline-6-carboxamide
CID 5092770
2-[2-Amino-1-(2,3-dichlorophenyl)-4-oxo-2-pyrrolin-3-yl]-3-hydroquinazolin-4-o ne
CID 135468675
2-(2-amino-1-(2-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl)quinazolin-4(3H)-one
CID 135517881
2-[2-Amino-1-(3,4-dichlorophenyl)-4-oxo-2-pyrrolin-3-yl]-3-hydroquinazolin-4-o ne
CID 135454430
2-[2-amino-1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-4(3H)-quinazolinone
CID 135456438
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 24624325
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-chloro-4-fluorophenyl)propanamide
CID 30287071
6-bromo-2-[1-(4-fluorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496603
6-bromo-3-(2-chlorophenyl)-2-ethyl-4(3H)-quinazolinone
CID 1292983

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135496605) is 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccc(Br)cc3c(=O)[nH]2)=C(O)CN1c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is AUJVHNQCLNIOGO-JWGURIENSA-N. The full InChI is InChI=1S/C18H11BrCl2N4O2/c19-8-1-3-12-10(5-8)18(27)24-17(23-12)15-14(26)7-25(16(15)22)13-4-2-9(20)6-11(13)21/h1-6,22,26H,7H2,(H,23,24,27)/b22-16-.
What are the key properties of 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 466.12 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135496605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).