4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide

C17H19N5O6 — CID 90544101

IUPAC4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(N3CCOCC3)ncn2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N5O6/c1-26-13-7-11(12(22(24)25)8-14(13)27-2)17(23)20-15-9-16(19-10-18-15)21-3-5-28-6-4-21/h7-10H,3-6H2,1-2H3,(H,18,19,20,23)
InChIKeyZSLOHLRLAWLUEL-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.49
Rot. Bonds6

About 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide

4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide (PubChem CID 90544101) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide
PubChem CID90544101
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Name4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(N3CCOCC3)ncn2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N5O6/c1-26-13-7-11(12(22(24)25)8-14(13)27-2)17(23)20-15-9-16(19-10-18-15)21-3-5-28-6-4-21/h7-10H,3-6H2,1-2H3,(H,18,19,20,23)
InChIKeyZSLOHLRLAWLUEL-UHFFFAOYSA-N
XLogP1.49
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(6-morpholin-4-ylpyrimidin-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90544408
2-chloro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
CID 90544108
6-methoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)pyridazine-3-carboxamide
CID 71794873
4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide
CID 884052
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide
CID 122328147
2-(4-methylbenzoyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
CID 90544115
3,5-dichloro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
CID 90544249
N'-(5-ethoxy-4-methoxy-2-nitrobenzoyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 46656918
2-(4-methoxyphenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)acetamide
CID 90544086
2-methoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543765
N-(6-morpholin-4-ylpyrimidin-4-yl)-4-sulfamoylbenzamide
CID 90544119

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide (CID 90544101) is 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide is COc1cc(C(=O)Nc2cc(N3CCOCC3)ncn2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide?
The InChIKey is ZSLOHLRLAWLUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6/c1-26-13-7-11(12(22(24)25)8-14(13)27-2)17(23)20-15-9-16(19-10-18-15)21-3-5-28-6-4-21/h7-10H,3-6H2,1-2H3,(H,18,19,20,23).
What are the key properties of 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide?
4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide has a molecular weight of 389.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide is sourced from PubChem (CID 90544101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).