N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide

C23H17ClN6O5 — CID 4729173

IUPACN-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide
SMILESCc1ccc2nc(NCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3[N+](=O)[O-])nc(-c3ccccc3)c2c1
InChIInChI=1S/C23H17ClN6O5/c1-13-7-8-18-16(9-13)21(14-5-3-2-4-6-14)28-23(26-18)25-12-20(31)27-22-17(24)10-15(29(32)33)11-19(22)30(34)35/h2-11H,12H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyQLJYRFPBASLFMF-UHFFFAOYSA-N
MW492.88 g/mol
LogP5.13
Rot. Bonds7

About N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide

N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide (PubChem CID 4729173) has the molecular formula C23H17ClN6O5 and a molecular weight of 492.88 g/mol. Its IUPAC name is N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide
PubChem CID4729173
Molecular FormulaC23H17ClN6O5
Molecular Weight492.88 g/mol
Exact Mass492.09
IUPAC NameN-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide
SMILESCc1ccc2nc(NCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3[N+](=O)[O-])nc(-c3ccccc3)c2c1
InChIInChI=1S/C23H17ClN6O5/c1-13-7-8-18-16(9-13)21(14-5-3-2-4-6-14)28-23(26-18)25-12-20(31)27-22-17(24)10-15(29(32)33)11-19(22)30(34)35/h2-11H,12H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyQLJYRFPBASLFMF-UHFFFAOYSA-N
XLogP5.13
TPSA153.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.13
H-Bond Donors ≤ 52
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

butan-2-yl 2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
CID 4729055
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
2-[(5-nitro-6-phenyl-2-pyridinyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 133407596
(2S)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 929491
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
6-methyl-N,4-diphenylquinazolin-2-amine
CID 782168
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
6-methyl-4-phenyl-N-(pyridin-3-ylmethyl)quinazolin-2-amine
CID 25337273
2-[1-[2-(2-chloro-4,6-dinitroanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 4729208
(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
CID 1420256
(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
CID 2056663

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide?
The IUPAC name of N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide (CID 4729173) is N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide is Cc1ccc2nc(NCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3[N+](=O)[O-])nc(-c3ccccc3)c2c1.
What is the InChIKey of N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide?
The InChIKey is QLJYRFPBASLFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O5/c1-13-7-8-18-16(9-13)21(14-5-3-2-4-6-14)28-23(26-18)25-12-20(31)27-22-17(24)10-15(29(32)33)11-19(22)30(34)35/h2-11H,12H2,1H3,(H,27,31)(H,25,26,28).
What are the key properties of N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide?
N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide has a molecular weight of 492.88 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide is sourced from PubChem (CID 4729173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).