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

C20H17BrN4O2 — CID 135496616

IUPAC6-bromo-2-[1-(3,5-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)CN1c1cc(C)cc(C)c1
InChIInChI=1S/C20H17BrN4O2/c1-10-5-11(2)7-13(6-10)25-9-16(26)17(18(25)22)19-23-15-4-3-12(21)8-14(15)20(27)24-19/h3-8,22,26H,9H2,1-2H3,(H,23,24,27)/b22-18-
InChIKeyJKTWDVIBPGQVOV-PYCFMQQDSA-N
MW425.29 g/mol
LogP4.07
Rot. Bonds2

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

6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135496616) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135496616
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name6-bromo-2-[1-(3,5-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)CN1c1cc(C)cc(C)c1
InChIInChI=1S/C20H17BrN4O2/c1-10-5-11(2)7-13(6-10)25-9-16(26)17(18(25)22)19-23-15-4-3-12(21)8-14(15)20(27)24-19/h3-8,22,26H,9H2,1-2H3,(H,23,24,27)/b22-18-
InChIKeyJKTWDVIBPGQVOV-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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Related Compounds

6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424159
6-bromo-2-[1-(2,3-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496612
6-bromo-2-[3-hydroxy-5-imino-1-(2-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424158
6-bromo-2-[1-(2,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135496605
6-bromo-2-[1-(2-ethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135420573
6-bromo-2-[1-(furan-2-ylmethyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135505915
1-(3,5-dichlorophenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773876
2-[4-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135816322
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773875
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 136724080
1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725047

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135496616) is 6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[1-(3,5-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)CN1c1cc(C)cc(C)c1.
What is the InChIKey of 6-bromo-2-[1-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is JKTWDVIBPGQVOV-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-10-5-11(2)7-13(6-10)25-9-16(26)17(18(25)22)19-23-15-4-3-12(21)8-14(15)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-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
6-bromo-2-[1-(3,5-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-(3,5-dimethylphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135496616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).