(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol

C22H19N5O5 — CID 162431881

IUPAC(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
SMILESCc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)ccc1Oc1ccc([C@@H](O)CO)nc1
InChIInChI=1S/C22H19N5O5/c1-13-8-14(2-7-21(13)32-16-4-6-19(23-10-16)20(29)11-28)26-22-17-9-15(27(30)31)3-5-18(17)24-12-25-22/h2-10,12,20,28-29H,11H2,1H3,(H,24,25,26)/t20-/m0/s1
InChIKeyKDNXTYYATWRZRU-FQEVSTJZSA-N
MW433.42 g/mol
LogP3.80
Rot. Bonds7

About (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol

(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol (PubChem CID 162431881) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
PubChem CID162431881
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
SMILESCc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)ccc1Oc1ccc([C@@H](O)CO)nc1
InChIInChI=1S/C22H19N5O5/c1-13-8-14(2-7-21(13)32-16-4-6-19(23-10-16)20(29)11-28)26-22-17-9-15(27(30)31)3-5-18(17)24-12-25-22/h2-10,12,20,28-29H,11H2,1H3,(H,24,25,26)/t20-/m0/s1
InChIKeyKDNXTYYATWRZRU-FQEVSTJZSA-N
XLogP3.80
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431824
ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine
CID 162431536
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
2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
CID 69461106
N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 170702510
5-hydroxy-N-methyl-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-2-ynamide
CID 162431826
(1S)-1-[5-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83109459
1-[5-(2-chloro-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125212
6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
CID 86615745

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol (CID 162431881) is (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol is Cc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)ccc1Oc1ccc([C@@H](O)CO)nc1.
What is the InChIKey of (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is KDNXTYYATWRZRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-13-8-14(2-7-21(13)32-16-4-6-19(23-10-16)20(29)11-28)26-22-17-9-15(27(30)31)3-5-18(17)24-12-25-22/h2-10,12,20,28-29H,11H2,1H3,(H,24,25,26)/t20-/m0/s1.
What are the key properties of (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol?
(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 433.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 162431881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).