3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one

C19H20N4O5 — CID 7265511

IUPAC3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESCOCCn1c(C)cc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1C
InChIInChI=1S/C19H20N4O5/c1-12-8-15(13(2)22(12)6-7-28-3)18(24)10-21-11-20-17-5-4-14(23(26)27)9-16(17)19(21)25/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyVANIXCLPPJXNBK-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.25
Rot. Bonds7

About 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one

3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one (PubChem CID 7265511) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
PubChem CID7265511
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESCOCCn1c(C)cc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1C
InChIInChI=1S/C19H20N4O5/c1-12-8-15(13(2)22(12)6-7-28-3)18(24)10-21-11-20-17-5-4-14(23(26)27)9-16(17)19(21)25/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyVANIXCLPPJXNBK-UHFFFAOYSA-N
XLogP2.25
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

7-fluoro-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]quinazolin-4-one
CID 51259521
3-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methylquinazolin-4-one
CID 46484194
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3308102
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
3-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]quinazolin-4-one
CID 7628279
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one (CID 7265511) is 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one is COCCn1c(C)cc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1C.
What is the InChIKey of 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
The InChIKey is VANIXCLPPJXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-12-8-15(13(2)22(12)6-7-28-3)18(24)10-21-11-20-17-5-4-14(23(26)27)9-16(17)19(21)25/h4-5,8-9,11H,6-7,10H2,1-3H3.
What are the key properties of 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one?
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one has a molecular weight of 384.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 7265511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).