2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate

C20H20N6O5 — CID 25060637

IUPAC2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate
SMILESCc1ccc(NCC(=O)OCCO[N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C20H20N6O5/c1-14-4-5-16(23-13-19(27)30-9-10-31-26(28)29)11-18(14)25-20-22-8-6-17(24-20)15-3-2-7-21-12-15/h2-8,11-12,23H,9-10,13H2,1H3,(H,22,24,25)
InChIKeyOACIJIYHXISLEL-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.75
Rot. Bonds10

About 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate

2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate (PubChem CID 25060637) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate.

Molecular Properties

Compound Name2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate
PubChem CID25060637
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate
SMILESCc1ccc(NCC(=O)OCCO[N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C20H20N6O5/c1-14-4-5-16(23-13-19(27)30-9-10-31-26(28)29)11-18(14)25-20-22-8-6-17(24-20)15-3-2-7-21-12-15/h2-8,11-12,23H,9-10,13H2,1H3,(H,22,24,25)
InChIKeyOACIJIYHXISLEL-UHFFFAOYSA-N
XLogP2.75
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
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

methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
CID 42625734
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide
CID 177190735
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
2-(4-chlorophenoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 177190662
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
(E)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 71301684
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 59198165
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
N-(2-ethoxyethyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214311
5-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 59198128
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate?
The IUPAC name of 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate (CID 25060637) is 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate.
What is the SMILES notation for 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate?
The canonical SMILES for 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate is Cc1ccc(NCC(=O)OCCO[N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate?
The InChIKey is OACIJIYHXISLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5/c1-14-4-5-16(23-13-19(27)30-9-10-31-26(28)29)11-18(14)25-20-22-8-6-17(24-20)15-3-2-7-21-12-15/h2-8,11-12,23H,9-10,13H2,1H3,(H,22,24,25).
What are the key properties of 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate?
2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate has a molecular weight of 424.42 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate is sourced from PubChem (CID 25060637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).