5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate

C19H23N4O6- — CID 20582318

IUPAC5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate
SMILESCCN1C(=O)C(=C/C=C/c2c([O-])n(CC)c(=O)n(CC)c2=O)C(=O)N(CC)C1=O
InChIInChI=1S/C19H24N4O6/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-11,24H,5-8H2,1-4H3/p-1/b10-9+
InChIKeyFXAPQNHWBFIWAF-MDZDMXLPSA-M
MW403.42 g/mol
LogP-0.11
Rot. Bonds6

About 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate

5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 20582318) has the molecular formula C19H23N4O6- and a molecular weight of 403.42 g/mol. Its IUPAC name is 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate
PubChem CID20582318
Molecular FormulaC19H23N4O6-
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate
SMILESCCN1C(=O)C(=C/C=C/c2c([O-])n(CC)c(=O)n(CC)c2=O)C(=O)N(CC)C1=O
InChIInChI=1S/C19H24N4O6/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-11,24H,5-8H2,1-4H3/p-1/b10-9+
InChIKeyFXAPQNHWBFIWAF-MDZDMXLPSA-M
XLogP-0.11
TPSA124.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate (CID 20582318) is 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate is CCN1C(=O)C(=C/C=C/c2c([O-])n(CC)c(=O)n(CC)c2=O)C(=O)N(CC)C1=O.
What is the InChIKey of 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is FXAPQNHWBFIWAF-MDZDMXLPSA-M. The full InChI is InChI=1S/C19H24N4O6/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-11,24H,5-8H2,1-4H3/p-1/b10-9+.
What are the key properties of 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate?
5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 403.42 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-1,3-diethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 20582318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).