(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

C24H24N4O4 — CID 59354604

IUPAC(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCOc1cccc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(N3CCOCC3)n2)c1
InChIInChI=1S/C24H24N4O4/c1-31-20-7-3-6-19(15-20)26-24-25-16-21(23(27-24)28-10-12-32-13-11-28)18-5-2-4-17(14-18)8-9-22(29)30/h2-9,14-16H,10-13H2,1H3,(H,29,30)(H,25,26,27)/b9-8+
InChIKeyQVYNCWFSFFDNJM-CMDGGOBGSA-N
MW432.48 g/mol
LogP3.83
Rot. Bonds7

About (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59354604) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59354604
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCOc1cccc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(N3CCOCC3)n2)c1
InChIInChI=1S/C24H24N4O4/c1-31-20-7-3-6-19(15-20)26-24-25-16-21(23(27-24)28-10-12-32-13-11-28)18-5-2-4-17(14-18)8-9-22(29)30/h2-9,14-16H,10-13H2,1H3,(H,29,30)(H,25,26,27)/b9-8+
InChIKeyQVYNCWFSFFDNJM-CMDGGOBGSA-N
XLogP3.83
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646932
(E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine
CID 143967132
3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646465
3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68641737
(E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59354526
(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353298
ethyl (E)-3-[3-[2-[3-[1-(aminodiazenyl)ethylideneamino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoate
CID 143967056
(E)-3-[3-[2-(3,5-dimethoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 89082022
3-[3-[2-(3-cyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646701
(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate
CID 86642205
(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal
CID 143967256
3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646670

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59354604) is (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is COc1cccc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(N3CCOCC3)n2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is QVYNCWFSFFDNJM-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-31-20-7-3-6-19(15-20)26-24-25-16-21(23(27-24)28-10-12-32-13-11-28)18-5-2-4-17(14-18)8-9-22(29)30/h2-9,14-16H,10-13H2,1H3,(H,29,30)(H,25,26,27)/b9-8+.
What are the key properties of (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 432.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59354604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).