2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide

C19H17ClN4O5 — CID 71959572

IUPAC2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O5/c1-11(2)21-17(25)10-22-16-8-12(20)6-7-15(16)18(26)23(19(22)27)13-4-3-5-14(9-13)24(28)29/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyQSXDLLLKTGBIRJ-UHFFFAOYSA-N
MW416.82 g/mol
LogP2.24
Rot. Bonds5

About 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide

2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide (PubChem CID 71959572) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
PubChem CID71959572
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O5/c1-11(2)21-17(25)10-22-16-8-12(20)6-7-15(16)18(26)23(19(22)27)13-4-3-5-14(9-13)24(28)29/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyQSXDLLLKTGBIRJ-UHFFFAOYSA-N
XLogP2.24
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 83290039
2-[3-(3-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 93301719
2-[4-[2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]phenyl]-N-propan-2-ylacetamide
CID 50763110
2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 42811228
2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46135084
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
CID 42810869
2-[4-[2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763230
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
(2S)-N-[(2R)-butan-2-yl]-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]butanamide
CID 93302210
2-[3-(3-chlorophenyl)-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 17197944
2-[4-[2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]phenyl]-N-(3-methylphenyl)acetamide
CID 50762715
1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
CID 12812383

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide (CID 71959572) is 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is QSXDLLLKTGBIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c1-11(2)21-17(25)10-22-16-8-12(20)6-7-15(16)18(26)23(19(22)27)13-4-3-5-14(9-13)24(28)29/h3-9,11H,10H2,1-2H3,(H,21,25).
What are the key properties of 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide?
2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 416.82 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71959572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).