[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C15H21N3O5 — CID 18205605

IUPAC[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCCCNC(=O)C(C)OC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N3O5/c1-5-8-16-13(20)10(2)23-12(19)7-6-11-9-17(3)15(22)18(4)14(11)21/h6-7,9-10H,5,8H2,1-4H3,(H,16,20)/b7-6+
InChIKeyOADZSMRLRKPOQW-VOTSOKGWSA-N
MW323.35 g/mol
LogP-0.44
Rot. Bonds6

About [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 18205605) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID18205605
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCCCNC(=O)C(C)OC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N3O5/c1-5-8-16-13(20)10(2)23-12(19)7-6-11-9-17(3)15(22)18(4)14(11)21/h6-7,9-10H,5,8H2,1-4H3,(H,16,20)/b7-6+
InChIKeyOADZSMRLRKPOQW-VOTSOKGWSA-N
XLogP-0.44
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.44
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-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580576
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
CID 17491136
[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60562458
2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604069
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55417018
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579228
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283
(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 71987533
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994488
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604052
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 18205605) is [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is CCCNC(=O)C(C)OC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is OADZSMRLRKPOQW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-5-8-16-13(20)10(2)23-12(19)7-6-11-9-17(3)15(22)18(4)14(11)21/h6-7,9-10H,5,8H2,1-4H3,(H,16,20)/b7-6+.
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 323.35 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 18205605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).