[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C19H21N3O5 — CID 16580576

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C19H21N3O5/c1-12-5-8-15(9-6-12)20-17(24)13(2)27-16(23)10-7-14-11-21(3)19(26)22(4)18(14)25/h5-11,13H,1-4H3,(H,20,24)/b10-7+
InChIKeyDARUJVFOPZXREJ-JXMROGBWSA-N
MW371.39 g/mol
LogP0.98
Rot. Bonds5

About [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 16580576) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID16580576
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C19H21N3O5/c1-12-5-8-15(9-6-12)20-17(24)13(2)27-16(23)10-7-14-11-21(3)19(26)22(4)18(14)25/h5-11,13H,1-4H3,(H,20,24)/b10-7+
InChIKeyDARUJVFOPZXREJ-JXMROGBWSA-N
XLogP0.98
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18205605
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526187
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699046
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486084
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 16580576) is [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is DARUJVFOPZXREJ-JXMROGBWSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12-5-8-15(9-6-12)20-17(24)13(2)27-16(23)10-7-14-11-21(3)19(26)22(4)18(14)25/h5-11,13H,1-4H3,(H,20,24)/b10-7+.
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
[1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 371.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 16580576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).