N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine

C23H20N4O4S — CID 4307184

IUPACN-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
SMILESCOc1cc(Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C23H20N4O4S/c1-30-18-11-16(12-19(13-18)31-2)24-22-20-5-3-4-6-21(20)25-23(26-22)32-14-15-7-9-17(10-8-15)27(28)29/h3-13H,14H2,1-2H3,(H,24,25,26)
InChIKeyBDDMRCGJSNVJOP-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.59
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine

N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine (PubChem CID 4307184) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
PubChem CID4307184
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
SMILESCOc1cc(Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C23H20N4O4S/c1-30-18-11-16(12-19(13-18)31-2)24-22-20-5-3-4-6-21(20)25-23(26-22)32-14-15-7-9-17(10-8-15)27(28)29/h3-13H,14H2,1-2H3,(H,24,25,26)
InChIKeyBDDMRCGJSNVJOP-UHFFFAOYSA-N
XLogP5.59
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
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

2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine
CID 4307176
N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496272
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
CID 4301775
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 4112498
N-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-amine
CID 119103715
2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 7145378
N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
CID 11653306
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 6616434
N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine
CID 155538501
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine (CID 4307184) is N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine is COc1cc(Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
The InChIKey is BDDMRCGJSNVJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-30-18-11-16(12-19(13-18)31-2)24-22-20-5-3-4-6-21(20)25-23(26-22)32-14-15-7-9-17(10-8-15)27(28)29/h3-13H,14H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine has a molecular weight of 448.50 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine is sourced from PubChem (CID 4307184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).