2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one

C23H19N5O3 — CID 11729350

IUPAC2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCc1ccc(NCc2nc3ccccc3c(=O)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H19N5O3/c1-16-6-10-18(11-7-16)24-15-22-26-21-5-3-2-4-20(21)23(29)27(22)25-14-17-8-12-19(13-9-17)28(30)31/h2-14,24H,15H2,1H3/b25-14+
InChIKeyYVKROQXYGRGLSM-AFUMVMLFSA-N
MW413.44 g/mol
LogP4.11
Rot. Bonds6

About 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one

2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 11729350) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID11729350
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCc1ccc(NCc2nc3ccccc3c(=O)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H19N5O3/c1-16-6-10-18(11-7-16)24-15-22-26-21-5-3-2-4-20(21)23(29)27(22)25-14-17-8-12-19(13-9-17)28(30)31/h2-14,24H,15H2,1H3/b25-14+
InChIKeyYVKROQXYGRGLSM-AFUMVMLFSA-N
XLogP4.11
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130
3-[(4-methylphenyl)methylideneamino]-2-(morpholin-4-ylmethyl)quinazolin-4-one
CID 171364307
2-(4-methylphenyl)-3-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4547984
3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one
CID 25197636
(Z)-N-(2-methylbenzimidazol-1-yl)-1-(4-nitrophenyl)methanimine
CID 5414282
3-[(Z)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 6304404
2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
CID 5339803
[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126150630
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)quinazolin-4-one
CID 137047003
[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126137216
3-butyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 23625767
3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one
CID 139248827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one (CID 11729350) is 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one is Cc1ccc(NCc2nc3ccccc3c(=O)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is YVKROQXYGRGLSM-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-16-6-10-18(11-7-16)24-15-22-26-21-5-3-2-4-20(21)23(29)27(22)25-14-17-8-12-19(13-9-17)28(30)31/h2-14,24H,15H2,1H3/b25-14+.
What are the key properties of 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one?
2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 413.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 11729350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).