N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine

C21H24N8O5 — CID 164897053

IUPACN-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N8O5/c1-32-17-11-15-14(10-16(17)29(30)31)20(23-13-22-15)26-21-24-18(27-2-6-33-7-3-27)12-19(25-21)28-4-8-34-9-5-28/h10-13H,2-9H2,1H3,(H,22,23,24,25,26)
InChIKeyGWUFLXFQFBEDMZ-UHFFFAOYSA-N
MW468.47 g/mol
LogP1.75
Rot. Bonds6

About N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine

N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine (PubChem CID 164897053) has the molecular formula C21H24N8O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine
PubChem CID164897053
Molecular FormulaC21H24N8O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC NameN-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N8O5/c1-32-17-11-15-14(10-16(17)29(30)31)20(23-13-22-15)26-21-24-18(27-2-6-33-7-3-27)12-19(25-21)28-4-8-34-9-5-28/h10-13H,2-9H2,1H3,(H,22,23,24,25,26)
InChIKeyGWUFLXFQFBEDMZ-UHFFFAOYSA-N
XLogP1.75
TPSA140.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-7-methoxyquinazoline-4,6-diamine
CID 164897040
N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
CID 166086413
2-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-7-methoxyquinazolin-6-yl]pentanediamide
CID 175759969
methyl 5-[[7-methoxy-4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]quinazolin-6-yl]amino]-5-oxopentanoate
CID 164897057
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-7-fluoroquinazolin-4-amine
CID 156693875
4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide
CID 90544101
(7-methoxy-6-nitroquinazolin-4-yl)methanamine
CID 66609386
N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 86698283
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412
6-chloro-2-N-(6,7-dimethoxyquinazolin-4-yl)-1,3,5-triazine-2,4-diamine
CID 10404612

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine?
The IUPAC name of N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine (CID 164897053) is N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine is COc1cc2ncnc(Nc3nc(N4CCOCC4)cc(N4CCOCC4)n3)c2cc1[N+](=O)[O-].
What is the InChIKey of N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine?
The InChIKey is GWUFLXFQFBEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O5/c1-32-17-11-15-14(10-16(17)29(30)31)20(23-13-22-15)26-21-24-18(27-2-6-33-7-3-27)12-19(25-21)28-4-8-34-9-5-28/h10-13H,2-9H2,1H3,(H,22,23,24,25,26).
What are the key properties of N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine?
N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine has a molecular weight of 468.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine is sourced from PubChem (CID 164897053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).