ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine

C24H23N5O3 — CID 162431536

IUPACethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine
SMILESC=Cc1ccc(Oc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2C)cn1.CC
InChIInChI=1S/C22H17N5O3.C2H6/c1-3-15-4-7-18(12-23-15)30-21-9-5-16(10-14(21)2)26-22-19-11-17(27(28)29)6-8-20(19)24-13-25-22;1-2/h3-13H,1H2,2H3,(H,24,25,26);1-2H3
InChIKeyJCSGECFRVXEPPD-UHFFFAOYSA-N
MW429.48 g/mol
LogP6.45
Rot. Bonds6

About ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine

ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine (PubChem CID 162431536) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Nameethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine
PubChem CID162431536
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Nameethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine
SMILESC=Cc1ccc(Oc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2C)cn1.CC
InChIInChI=1S/C22H17N5O3.C2H6/c1-3-15-4-7-18(12-23-15)30-21-9-5-16(10-14(21)2)26-22-19-11-17(27(28)29)6-8-20(19)24-13-25-22;1-2/h3-13H,1H2,2H3,(H,24,25,26);1-2H3
InChIKeyJCSGECFRVXEPPD-UHFFFAOYSA-N
XLogP6.45
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.45
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

(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431881
(1S)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431824
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431691
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
CID 66623307
N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 170702510
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane
CID 162431802
6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
CID 86615745
N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23366741
6-[(E)-3-aminoprop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 22484234
N-[3-methyl-4-(2-methylpyrimidin-5-yl)oxyphenyl]quinazolin-4-amine
CID 141045085

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine?
The IUPAC name of ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine (CID 162431536) is ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine?
The canonical SMILES for ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine is C=Cc1ccc(Oc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2C)cn1.CC.
What is the InChIKey of ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine?
The InChIKey is JCSGECFRVXEPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3.C2H6/c1-3-15-4-7-18(12-23-15)30-21-9-5-16(10-14(21)2)26-22-19-11-17(27(28)29)6-8-20(19)24-13-25-22;1-2/h3-13H,1H2,2H3,(H,24,25,26);1-2H3.
What are the key properties of ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine?
ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine has a molecular weight of 429.48 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 162431536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).