3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one

C18H17N3O5 — CID 162429363

IUPAC3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
SMILESCOCCn1c(-c2ccc(OC)cc2)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H17N3O5/c1-25-10-9-20-17(12-3-6-14(26-2)7-4-12)19-16-8-5-13(21(23)24)11-15(16)18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyIPQFYAIKCAEQMM-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.63
Rot. Bonds6

About 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one

3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one (PubChem CID 162429363) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
PubChem CID162429363
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
SMILESCOCCn1c(-c2ccc(OC)cc2)nc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H17N3O5/c1-25-10-9-20-17(12-3-6-14(26-2)7-4-12)19-16-8-5-13(21(23)24)11-15(16)18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyIPQFYAIKCAEQMM-UHFFFAOYSA-N
XLogP2.63
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
CID 162429501
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 167631172
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265511
2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
CID 629928
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one (CID 162429363) is 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one is COCCn1c(-c2ccc(OC)cc2)nc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
The InChIKey is IPQFYAIKCAEQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-25-10-9-20-17(12-3-6-14(26-2)7-4-12)19-16-8-5-13(21(23)24)11-15(16)18(20)22/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one has a molecular weight of 355.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 162429363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).