3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione

C22H19N5O5 — CID 4694424

IUPAC3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(-n2c(C)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O5/c1-13-10-15(12-23-26-21(28)17-6-4-5-7-18(17)24-22(26)29)14(2)25(13)19-9-8-16(32-3)11-20(19)27(30)31/h4-12H,1-3H3,(H,24,29)
InChIKeyHZIQVIPRYHEUQU-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.90
Rot. Bonds5

About 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 4694424) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID4694424
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(-n2c(C)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O5/c1-13-10-15(12-23-26-21(28)17-6-4-5-7-18(17)24-22(26)29)14(2)25(13)19-9-8-16(32-3)11-20(19)27(30)31/h4-12H,1-3H3,(H,24,29)
InChIKeyHZIQVIPRYHEUQU-UHFFFAOYSA-N
XLogP2.90
TPSA124.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[(2,4-dimethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4302099
4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 5158587
3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3880336
2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126357381
3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3417279
3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126358749
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 3434324
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4212891
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361284

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione (CID 4694424) is 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione is COc1ccc(-n2c(C)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is HZIQVIPRYHEUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-13-10-15(12-23-26-21(28)17-6-4-5-7-18(17)24-22(26)29)14(2)25(13)19-9-8-16(32-3)11-20(19)27(30)31/h4-12H,1-3H3,(H,24,29).
What are the key properties of 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 433.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4694424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).