6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C21H17BrN4O4 — CID 126288972

IUPAC6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O4/c1-4-9-30-19-8-5-14(10-18(19)26(28)29)12-23-25-20(13(2)3)24-17-7-6-15(22)11-16(17)21(25)27/h1,5-8,10-13H,9H2,2-3H3
InChIKeyOAOKLMSHONTBOP-UHFFFAOYSA-N
MW469.30 g/mol
LogP4.08
Rot. Bonds6

About 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126288972) has the molecular formula C21H17BrN4O4 and a molecular weight of 469.30 g/mol. Its IUPAC name is 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126288972
Molecular FormulaC21H17BrN4O4
Molecular Weight469.30 g/mol
Exact Mass468.04
IUPAC Name6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17BrN4O4/c1-4-9-30-19-8-5-14(10-18(19)26(28)29)12-23-25-20(13(2)3)24-17-7-6-15(22)11-16(17)21(25)27/h1,5-8,10-13H,9H2,2-3H3
InChIKeyOAOKLMSHONTBOP-UHFFFAOYSA-N
XLogP4.08
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287662
methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287726
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287710
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126318642
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126317397
6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126306537
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126326158
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732
6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302245
6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316195
(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126302177

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126288972) is 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is C#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is OAOKLMSHONTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O4/c1-4-9-30-19-8-5-14(10-18(19)26(28)29)12-23-25-20(13(2)3)24-17-7-6-15(22)11-16(17)21(25)27/h1,5-8,10-13H,9H2,2-3H3.
What are the key properties of 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 469.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126288972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).