N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

C21H20Cl2N4O4 — CID 40794691

IUPACN-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCC[C@H](CNC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N4O4/c1-2-3-13(16-6-4-14(22)8-18(16)23)10-24-20(28)11-26-12-25-19-7-5-15(27(30)31)9-17(19)21(26)29/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,28)/t13-/m1/s1
InChIKeyFCBPHWYNGXJQEF-CYBMUJFWSA-N
MW463.32 g/mol
LogP4.31
Rot. Bonds8

About N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 40794691) has the molecular formula C21H20Cl2N4O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID40794691
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.32 g/mol
Exact Mass462.09
IUPAC NameN-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCC[C@H](CNC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N4O4/c1-2-3-13(16-6-4-14(22)8-18(16)23)10-24-20(28)11-26-12-25-19-7-5-15(27(30)31)9-17(19)21(26)29/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,28)/t13-/m1/s1
InChIKeyFCBPHWYNGXJQEF-CYBMUJFWSA-N
XLogP4.31
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-nitrophenyl)acetamide
CID 8536853
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
N-(5-chloro-2-methoxyphenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227403
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(3-nitrophenyl)acetamide
CID 9355985
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2084381
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (CID 40794691) is N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is CCC[C@H](CNC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is FCBPHWYNGXJQEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4/c1-2-3-13(16-6-4-14(22)8-18(16)23)10-24-20(28)11-26-12-25-19-7-5-15(27(30)31)9-17(19)21(26)29/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,28)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 463.32 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,4-dichlorophenyl)pentyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 40794691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).