2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid

C22H26N4O8 — CID 142197131

IUPAC2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid
SMILESCn1c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCC(=O)O)cc2)n(CCCN2CCOCC2)c1=O
InChIInChI=1S/C22H26N4O8/c1-23-21(29)20(26(31)32)18(8-5-16-3-6-17(7-4-16)34-15-19(27)28)25(22(23)30)10-2-9-24-11-13-33-14-12-24/h3-8H,2,9-15H2,1H3,(H,27,28)
InChIKeyFNENSVYPXYJSTA-UHFFFAOYSA-N
MW474.47 g/mol
LogP0.81
Rot. Bonds10

About 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid

2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid (PubChem CID 142197131) has the molecular formula C22H26N4O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid
PubChem CID142197131
Molecular FormulaC22H26N4O8
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC Name2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid
SMILESCn1c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCC(=O)O)cc2)n(CCCN2CCOCC2)c1=O
InChIInChI=1S/C22H26N4O8/c1-23-21(29)20(26(31)32)18(8-5-16-3-6-17(7-4-16)34-15-19(27)28)25(22(23)30)10-2-9-24-11-13-33-14-12-24/h3-8H,2,9-15H2,1H3,(H,27,28)
InChIKeyFNENSVYPXYJSTA-UHFFFAOYSA-N
XLogP0.81
TPSA146.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 50.81
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

ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate
CID 11523940
1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione
CID 802989
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 170877328
2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
CID 97014182
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid (CID 142197131) is 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid is Cn1c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCC(=O)O)cc2)n(CCCN2CCOCC2)c1=O.
What is the InChIKey of 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid?
The InChIKey is FNENSVYPXYJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O8/c1-23-21(29)20(26(31)32)18(8-5-16-3-6-17(7-4-16)34-15-19(27)28)25(22(23)30)10-2-9-24-11-13-33-14-12-24/h3-8H,2,9-15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid?
2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid has a molecular weight of 474.47 g/mol, XLogP of 0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 142197131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).