3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate

C13H19N3O5 — CID 58754410

IUPAC3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate
SMILESCCC[n+]1ccc2n(c1=O)C(C)(O)C(O)C(C)(C(=O)[O-])N2
InChIInChI=1S/C13H19N3O5/c1-4-6-15-7-5-8-14-12(2,10(18)19)9(17)13(3,21)16(8)11(15)20/h5,7,9,17,21H,4,6H2,1-3H3,(H,18,19)
InChIKeyNTHWKWRMMBLMKZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP-2.49
Rot. Bonds3

About 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate

3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate (PubChem CID 58754410) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate.

Molecular Properties

Compound Name3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate
PubChem CID58754410
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate
SMILESCCC[n+]1ccc2n(c1=O)C(C)(O)C(O)C(C)(C(=O)[O-])N2
InChIInChI=1S/C13H19N3O5/c1-4-6-15-7-5-8-14-12(2,10(18)19)9(17)13(3,21)16(8)11(15)20/h5,7,9,17,21H,4,6H2,1-3H3,(H,18,19)
InChIKeyNTHWKWRMMBLMKZ-UHFFFAOYSA-N
XLogP-2.49
TPSA118.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate?
The IUPAC name of 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate (CID 58754410) is 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate.
What is the SMILES notation for 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate?
The canonical SMILES for 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate is CCC[n+]1ccc2n(c1=O)C(C)(O)C(O)C(C)(C(=O)[O-])N2.
What is the InChIKey of 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate?
The InChIKey is NTHWKWRMMBLMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-6-15-7-5-8-14-12(2,10(18)19)9(17)13(3,21)16(8)11(15)20/h5,7,9,17,21H,4,6H2,1-3H3,(H,18,19).
What are the key properties of 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate?
3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of -2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2,4-dimethyl-6-oxo-7-propyl-1,3-dihydropyrimido[1,6-a]pyrimidin-7-ium-2-carboxylate is sourced from PubChem (CID 58754410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).