3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium

C19H27N5O6 — CID 90728075

IUPAC3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium
SMILESCC[NH+](CC)CC.CN1C(=O)NC(=O)C(=CC=Cc2c([O-])n(C)c(=O)[nH]c2=O)C1=O
InChIInChI=1S/C13H12N4O6.C6H15N/c1-16-10(20)6(8(18)14-12(16)22)4-3-5-7-9(19)15-13(23)17(2)11(7)21;1-4-7(5-2)6-3/h3-5,20H,1-2H3,(H,14,18,22)(H,15,19,23);4-6H2,1-3H3
InChIKeyMDQNUWJBVJUDNE-UHFFFAOYSA-N
MW421.45 g/mol
LogP-2.27
Rot. Bonds5

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

3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium (PubChem CID 90728075) has the molecular formula C19H27N5O6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium.

Molecular Properties

Compound Name3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium
PubChem CID90728075
Molecular FormulaC19H27N5O6
Molecular Weight421.45 g/mol
Exact Mass421.20
IUPAC Name3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium
SMILESCC[NH+](CC)CC.CN1C(=O)NC(=O)C(=CC=Cc2c([O-])n(C)c(=O)[nH]c2=O)C1=O
InChIInChI=1S/C13H12N4O6.C6H15N/c1-16-10(20)6(8(18)14-12(16)22)4-3-5-7-9(19)15-13(23)17(2)11(7)21;1-4-7(5-2)6-3/h3-5,20H,1-2H3,(H,14,18,22)(H,15,19,23);4-6H2,1-3H3
InChIKeyMDQNUWJBVJUDNE-UHFFFAOYSA-N
XLogP-2.27
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
The IUPAC name of 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium (CID 90728075) is 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium.
What is the SMILES notation for 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
The canonical SMILES for 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium is CC[NH+](CC)CC.CN1C(=O)NC(=O)C(=CC=Cc2c([O-])n(C)c(=O)[nH]c2=O)C1=O.
What is the InChIKey of 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
The InChIKey is MDQNUWJBVJUDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6.C6H15N/c1-16-10(20)6(8(18)14-12(16)22)4-3-5-7-9(19)15-13(23)17(2)11(7)21;1-4-7(5-2)6-3/h3-5,20H,1-2H3,(H,14,18,22)(H,15,19,23);4-6H2,1-3H3.
What are the key properties of 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium has a molecular weight of 421.45 g/mol, XLogP of -2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium is sourced from PubChem (CID 90728075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).