(E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid

C12H13N3O4 — CID 126741494

IUPAC(E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C12H13N3O4/c16-10(11(17)18)2-1-9-7-13-12(14-8-9)15-3-5-19-6-4-15/h1-2,7-8H,3-6H2,(H,17,18)/b2-1+
InChIKeyHXHJZDKOFDGSLB-OWOJBTEDSA-N
MW263.25 g/mol
LogP-0.02
Rot. Bonds4

About (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid

(E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid (PubChem CID 126741494) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid
PubChem CID126741494
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C12H13N3O4/c16-10(11(17)18)2-1-9-7-13-12(14-8-9)15-3-5-19-6-4-15/h1-2,7-8H,3-6H2,(H,17,18)/b2-1+
InChIKeyHXHJZDKOFDGSLB-OWOJBTEDSA-N
XLogP-0.02
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388410
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one
CID 52683107
4-[5-[2-(5-nitro-2-pyridinyl)ethenyl]pyrimidin-2-yl]morpholine
CID 127265068
(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid
CID 126742876
4-[5-(2-phenylethyl)pyrimidin-2-yl]morpholine
CID 138973898
3-[6-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 123951994
1,5-bis(4-morpholin-4-ylphenyl)penta-1,4-dien-3-one
CID 57031748
morpholin-4-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20863908
N-ethyl-N-(1-methylpiperidin-4-yl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 46981662
(E)-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-oxobut-3-enoic acid
CID 126743116
(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 106587919
(E)-2-cyano-3-(2-morpholin-4-ylpyrimidin-5-yl)-N-(2-phenylethyl)prop-2-enamide
CID 52683223

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid (CID 126741494) is (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C/c1cnc(N2CCOCC2)nc1.
What is the InChIKey of (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid?
The InChIKey is HXHJZDKOFDGSLB-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-10(11(17)18)2-1-9-7-13-12(14-8-9)15-3-5-19-6-4-15/h1-2,7-8H,3-6H2,(H,17,18)/b2-1+.
What are the key properties of (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid?
(E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid has a molecular weight of 263.25 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 126741494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).