N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide

C18H20N6O7 — CID 90491741

IUPACN-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide
SMILESCc1nc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(N2CCOCC2)n1
InChIInChI=1S/C18H20N6O7/c1-12-20-16(22-3-6-30-7-4-22)11-17(21-12)31-5-2-19-18(25)13-8-14(23(26)27)10-15(9-13)24(28)29/h8-11H,2-7H2,1H3,(H,19,25)
InChIKeyUTMQGKBLKSHYAQ-UHFFFAOYSA-N
MW432.39 g/mol
LogP1.25
Rot. Bonds8

About N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide

N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide (PubChem CID 90491741) has the molecular formula C18H20N6O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide
PubChem CID90491741
Molecular FormulaC18H20N6O7
Molecular Weight432.39 g/mol
Exact Mass432.14
IUPAC NameN-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide
SMILESCc1nc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(N2CCOCC2)n1
InChIInChI=1S/C18H20N6O7/c1-12-20-16(22-3-6-30-7-4-22)11-17(21-12)31-5-2-19-18(25)13-8-14(23(26)27)10-15(9-13)24(28)29/h8-11H,2-7H2,1H3,(H,19,25)
InChIKeyUTMQGKBLKSHYAQ-UHFFFAOYSA-N
XLogP1.25
TPSA162.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90491731
2-methyl-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491617
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(trifluoromethyl)benzamide
CID 90491773
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]cyclopropanecarboxamide
CID 90491744
2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90492130
2-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90491882
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]quinoline-2-carboxamide
CID 90491761
2-chloro-4-fluoro-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491734
2-(2-chlorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90491668
3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide
CID 90491814
4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide
CID 90491868
2-(2-fluorophenoxy)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90491762

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide (CID 90491741) is N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide is Cc1nc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(N2CCOCC2)n1.
What is the InChIKey of N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide?
The InChIKey is UTMQGKBLKSHYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O7/c1-12-20-16(22-3-6-30-7-4-22)11-17(21-12)31-5-2-19-18(25)13-8-14(23(26)27)10-15(9-13)24(28)29/h8-11H,2-7H2,1H3,(H,19,25).
What are the key properties of N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide?
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide has a molecular weight of 432.39 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 90491741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).