methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate

C19H23N5O6 — CID 23483309

IUPACmethyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NCCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23N5O6/c1-28-19(25)14-3-5-15(6-4-14)30-18-16(24(26)27)17(21-13-22-18)20-7-2-8-23-9-11-29-12-10-23/h3-6,13H,2,7-12H2,1H3,(H,20,21,22)
InChIKeyTXHQRSADVRHZTH-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.10
Rot. Bonds9

About methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate

methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 23483309) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID23483309
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Namemethyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NCCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23N5O6/c1-28-19(25)14-3-5-15(6-4-14)30-18-16(24(26)27)17(21-13-22-18)20-7-2-8-23-9-11-29-12-10-23/h3-6,13H,2,7-12H2,1H3,(H,20,21,22)
InChIKeyTXHQRSADVRHZTH-UHFFFAOYSA-N
XLogP2.10
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.10
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

methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483432
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487909
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
CID 23483400
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate (CID 23483309) is methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(NCCCN3CCOCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is TXHQRSADVRHZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-28-19(25)14-3-5-15(6-4-14)30-18-16(24(26)27)17(21-13-22-18)20-7-2-8-23-9-11-29-12-10-23/h3-6,13H,2,7-12H2,1H3,(H,20,21,22).
What are the key properties of methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 417.42 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 23483309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).