N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine

C21H16FN5O3 — CID 162431691

IUPACN-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
SMILESCc1ccc(Oc2cc(F)c(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2C)cn1
InChIInChI=1S/C21H16FN5O3/c1-12-7-19(17(22)9-20(12)30-15-5-3-13(2)23-10-15)26-21-16-8-14(27(28)29)4-6-18(16)24-11-25-21/h3-11H,1-2H3,(H,24,25,26)
InChIKeySQDMZTOSIFJDGL-UHFFFAOYSA-N
MW405.39 g/mol
LogP5.22
Rot. Bonds5

About N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine

N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine (PubChem CID 162431691) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
PubChem CID162431691
Molecular FormulaC21H16FN5O3
Molecular Weight405.39 g/mol
Exact Mass405.12
IUPAC NameN-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
SMILESCc1ccc(Oc2cc(F)c(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2C)cn1
InChIInChI=1S/C21H16FN5O3/c1-12-7-19(17(22)9-20(12)30-15-5-3-13(2)23-10-15)26-21-16-8-14(27(28)29)4-6-18(16)24-11-25-21/h3-11H,1-2H3,(H,24,25,26)
InChIKeySQDMZTOSIFJDGL-UHFFFAOYSA-N
XLogP5.22
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 55.22
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

4-N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazoline-4,6-diamine
CID 162431522
N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162431830
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine
CID 162431536
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898
5-(5-fluoro-2-methyl-4-nitrophenoxy)-2-methylpyridine
CID 162431890
(1S)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431824
(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431881
N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
CID 66608541
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine?
The IUPAC name of N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine (CID 162431691) is N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine is Cc1ccc(Oc2cc(F)c(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2C)cn1.
What is the InChIKey of N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine?
The InChIKey is SQDMZTOSIFJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3/c1-12-7-19(17(22)9-20(12)30-15-5-3-13(2)23-10-15)26-21-16-8-14(27(28)29)4-6-18(16)24-11-25-21/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine?
N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine has a molecular weight of 405.39 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 162431691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).