7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine

C21H15ClN4O3 — CID 156788527

IUPAC7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine
SMILESO=[N+]([O-])c1cc2cnc(Nc3ccc(OCc4ccccc4)cc3)nc2cc1Cl
InChIInChI=1S/C21H15ClN4O3/c22-18-11-19-15(10-20(18)26(27)28)12-23-21(25-19)24-16-6-8-17(9-7-16)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,24,25)
InChIKeyZDVSCCQWEODZIK-UHFFFAOYSA-N
MW406.83 g/mol
LogP5.51
Rot. Bonds6

About 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine

7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine (PubChem CID 156788527) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine.

Molecular Properties

Compound Name7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine
PubChem CID156788527
Molecular FormulaC21H15ClN4O3
Molecular Weight406.83 g/mol
Exact Mass406.08
IUPAC Name7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine
SMILESO=[N+]([O-])c1cc2cnc(Nc3ccc(OCc4ccccc4)cc3)nc2cc1Cl
InChIInChI=1S/C21H15ClN4O3/c22-18-11-19-15(10-20(18)26(27)28)12-23-21(25-19)24-16-6-8-17(9-7-16)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,24,25)
InChIKeyZDVSCCQWEODZIK-UHFFFAOYSA-N
XLogP5.51
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.51
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

2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
4-chloro-N-(4-phenylmethoxyphenyl)-1,3,5-triazin-2-amine
CID 22496155
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride
CID 11786868
4-N-(3-fluorophenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112906273
6-chloro-N-(4-phenylmethoxyphenyl)pyrazin-2-amine
CID 130156889
N-(4-bromophenyl)-3-nitro-6-phenylmethoxypyridin-2-amine
CID 67312149
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 139779417

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine?
The IUPAC name of 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine (CID 156788527) is 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine.
What is the SMILES notation for 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine?
The canonical SMILES for 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine is O=[N+]([O-])c1cc2cnc(Nc3ccc(OCc4ccccc4)cc3)nc2cc1Cl.
What is the InChIKey of 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine?
The InChIKey is ZDVSCCQWEODZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c22-18-11-19-15(10-20(18)26(27)28)12-23-21(25-19)24-16-6-8-17(9-7-16)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,24,25).
What are the key properties of 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine?
7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine has a molecular weight of 406.83 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-nitro-N-(4-phenylmethoxyphenyl)quinazolin-2-amine is sourced from PubChem (CID 156788527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).