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

C20H17BrN4O2 — CID 135496612

IUPAC6-bromo-2-[1-(2,3-dimethylphenyl)-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)CN1c1cccc(C)c1C
InChIInChI=1S/C20H17BrN4O2/c1-10-4-3-5-15(11(10)2)25-9-16(26)17(18(25)22)19-23-14-7-6-12(21)8-13(14)20(27)24-19/h3-8,22,26H,9H2,1-2H3,(H,23,24,27)/b22-18-
InChIKeyRLEKWWPHIVCYBA-PYCFMQQDSA-N
MW425.29 g/mol
LogP4.07
Rot. Bonds2

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

6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135496612) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135496612
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name6-bromo-2-[1-(2,3-dimethylphenyl)-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)CN1c1cccc(C)c1C
InChIInChI=1S/C20H17BrN4O2/c1-10-4-3-5-15(11(10)2)25-9-16(26)17(18(25)22)19-23-14-7-6-12(21)8-13(14)20(27)24-19/h3-8,22,26H,9H2,1-2H3,(H,23,24,27)/b22-18-
InChIKeyRLEKWWPHIVCYBA-PYCFMQQDSA-N
XLogP4.07
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135496612) is 6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[1-(2,3-dimethylphenyl)-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)CN1c1cccc(C)c1C.
What is the InChIKey of 6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is RLEKWWPHIVCYBA-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-10-4-3-5-15(11(10)2)25-9-16(26)17(18(25)22)19-23-14-7-6-12(21)8-13(14)20(27)24-19/h3-8,22,26H,9H2,1-2H3,(H,23,24,27)/b22-18-.
What are the key properties of 6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 425.29 g/mol, XLogP of 4.07, 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-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135496612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).