3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C21H14ClN5O6 — CID 4045338

IUPAC3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C21H14ClN5O6/c1-32-17-9-13(22)8-12(19(17)33-18-7-6-14(11-23-18)27(30)31)10-24-26-20(28)15-4-2-3-5-16(15)25-21(26)29/h2-11H,1H3,(H,25,29)
InChIKeyGYHVYGPVZJTOOR-UHFFFAOYSA-N
MW467.83 g/mol
LogP3.33
Rot. Bonds6

About 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 4045338) has the molecular formula C21H14ClN5O6 and a molecular weight of 467.83 g/mol. Its IUPAC name is 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID4045338
Molecular FormulaC21H14ClN5O6
Molecular Weight467.83 g/mol
Exact Mass467.06
IUPAC Name3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C21H14ClN5O6/c1-32-17-9-13(22)8-12(19(17)33-18-7-6-14(11-23-18)27(30)31)10-24-26-20(28)15-4-2-3-5-16(15)25-21(26)29/h2-11H,1H3,(H,25,29)
InChIKeyGYHVYGPVZJTOOR-UHFFFAOYSA-N
XLogP3.33
TPSA141.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347618
3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4568883
3-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4545995
3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314673
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126348308
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3898783
3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126296865
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126296248
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 4264638

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 4045338) is 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is GYHVYGPVZJTOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O6/c1-32-17-9-13(22)8-12(19(17)33-18-7-6-14(11-23-18)27(30)31)10-24-26-20(28)15-4-2-3-5-16(15)25-21(26)29/h2-11H,1H3,(H,25,29).
What are the key properties of 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 467.83 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4045338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).