methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate

C18H21N5O6 — CID 23483432

IUPACmethyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N5O6/c1-27-18(24)13-2-4-14(5-3-13)29-17-15(23(25)26)16(20-12-21-17)19-6-7-22-8-10-28-11-9-22/h2-5,12H,6-11H2,1H3,(H,19,20,21)
InChIKeyRWIAEPKRDNPJHE-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.71
Rot. Bonds8

About methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate

methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 23483432) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID23483432
Molecular FormulaC18H21N5O6
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Namemethyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N5O6/c1-27-18(24)13-2-4-14(5-3-13)29-17-15(23(25)26)16(20-12-21-17)19-6-7-22-8-10-28-11-9-22/h2-5,12H,6-11H2,1H3,(H,19,20,21)
InChIKeyRWIAEPKRDNPJHE-UHFFFAOYSA-N
XLogP1.71
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483309
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 22526153
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 6-(2-morpholin-4-ylethylamino)-5-nitropyridine-3-carboxylate
CID 24903170
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
5-nitro-N-(2-piperidin-1-ylethyl)-6-pyridin-3-yloxypyrimidin-4-amine
CID 22526120

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate (CID 23483432) is methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is RWIAEPKRDNPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-27-18(24)13-2-4-14(5-3-13)29-17-15(23(25)26)16(20-12-21-17)19-6-7-22-8-10-28-11-9-22/h2-5,12H,6-11H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 403.40 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 23483432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).