(Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron

C16H18N2O5 — CID 70569958

IUPAC(Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron
SMILESCCc1c(C)[nH+]c2cccc(C)n2c1=O.O=C([O-])/C=C\C(=O)[O-].[H+]
InChIInChI=1S/C12H14N2O.C4H4O4/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRZMYHGSPPJKQKD-BTJKTKAUSA-N
MW318.33 g/mol
LogP-1.55
Rot. Bonds3

About (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron

(Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron (PubChem CID 70569958) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron.

Molecular Properties

Compound Name(Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron
PubChem CID70569958
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron
SMILESCCc1c(C)[nH+]c2cccc(C)n2c1=O.O=C([O-])/C=C\C(=O)[O-].[H+]
InChIInChI=1S/C12H14N2O.C4H4O4/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRZMYHGSPPJKQKD-BTJKTKAUSA-N
XLogP-1.55
TPSA115.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron with MolForge

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Related Compounds

(E)-but-2-enedioate;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one)
CID 20568858
3-Ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron;sulfate
CID 70571174
(E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid
CID 88767083
3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173438351
(E)-but-2-enedioic acid;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one)
CID 173438473
But-2-enedioic acid;bis(3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one)
CID 173438474

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron?
The IUPAC name of (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron (CID 70569958) is (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron.
What is the SMILES notation for (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron?
The canonical SMILES for (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron is CCc1c(C)[nH+]c2cccc(C)n2c1=O.O=C([O-])/C=C\C(=O)[O-].[H+].
What is the InChIKey of (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron?
The InChIKey is RZMYHGSPPJKQKD-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H14N2O.C4H4O4/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron?
(Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron has a molecular weight of 318.33 g/mol, XLogP of -1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-1-ium-4-one;hydron is sourced from PubChem (CID 70569958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).