methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate

C12H14N3O4+ — CID 77116051

IUPACmethyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate
SMILESCOC(=O)C1=CC2C(=O)N(C)C(=O)[N+](C)=C2N=C1C
InChIInChI=1S/C12H14N3O4/c1-6-7(11(17)19-4)5-8-9(13-6)14(2)12(18)15(3)10(8)16/h5,8H,1-4H3/q+1
InChIKeyUGJWYQKZLSQLKX-UHFFFAOYSA-N
MW264.26 g/mol
LogP-0.19
Rot. Bonds1

About methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate

methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate (PubChem CID 77116051) has the molecular formula C12H14N3O4+ and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate
PubChem CID77116051
Molecular FormulaC12H14N3O4+
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Namemethyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate
SMILESCOC(=O)C1=CC2C(=O)N(C)C(=O)[N+](C)=C2N=C1C
InChIInChI=1S/C12H14N3O4/c1-6-7(11(17)19-4)5-8-9(13-6)14(2)12(18)15(3)10(8)16/h5,8H,1-4H3/q+1
InChIKeyUGJWYQKZLSQLKX-UHFFFAOYSA-N
XLogP-0.19
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate?
The IUPAC name of methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate (CID 77116051) is methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate.
What is the SMILES notation for methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate?
The canonical SMILES for methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate is COC(=O)C1=CC2C(=O)N(C)C(=O)[N+](C)=C2N=C1C.
What is the InChIKey of methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate?
The InChIKey is UGJWYQKZLSQLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3O4/c1-6-7(11(17)19-4)5-8-9(13-6)14(2)12(18)15(3)10(8)16/h5,8H,1-4H3/q+1.
What are the key properties of methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate?
methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate has a molecular weight of 264.26 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate is sourced from PubChem (CID 77116051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).