1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

C13H12N5O3+ — CID 74925763

IUPAC1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccccn3)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C13H11N5O3/c1-17-10-8(11(19)18(2)13(17)21)9(15-12(20)16-10)7-5-3-4-6-14-7/h3-6H,1-2H3,(H,15,16,20)/p+1
InChIKeyALEMYOADZNCLOC-UHFFFAOYSA-O
MW286.27 g/mol
LogP-1.20
Rot. Bonds1

About 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (PubChem CID 74925763) has the molecular formula C13H12N5O3+ and a molecular weight of 286.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
PubChem CID74925763
Molecular FormulaC13H12N5O3+
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3ccccn3)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C13H11N5O3/c1-17-10-8(11(19)18(2)13(17)21)9(15-12(20)16-10)7-5-3-4-6-14-7/h3-6H,1-2H3,(H,15,16,20)/p+1
InChIKeyALEMYOADZNCLOC-UHFFFAOYSA-O
XLogP-1.20
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925743
5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925758
1,3-dimethyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2826307
4-methyl-3-pyridin-2-yl-1,2,4-thiadiazol-5-one
CID 15074070
5-methyl-4-pyridin-2-yl-3H-1,3-thiazol-2-one
CID 55265010
5-(N-ethylanilino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845489
7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
CID 90404483
5-(1H-benzimidazol-2-ylamino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845574
5-(2-fluoroanilino)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 42475261
2-(4-pyrazin-2-yl-2,5-dipyridin-2-yl-1H-pyrrol-3-yl)pyrazine
CID 10499814
cobalt;ethane;tris(2-pyridin-2-ylpyridine)
CID 161013986
5-(2-chlorophenyl)-1,3-dimethyl-6-(pyridin-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 52898566

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The IUPAC name of 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (CID 74925763) is 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.
What is the SMILES notation for 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The canonical SMILES for 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is Cn1c(=O)c2c(-c3ccccn3)[nH]c(=O)[nH+]c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The InChIKey is ALEMYOADZNCLOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N5O3/c1-17-10-8(11(19)18(2)13(17)21)9(15-12(20)16-10)7-5-3-4-6-14-7/h3-6H,1-2H3,(H,15,16,20)/p+1.
What are the key properties of 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione has a molecular weight of 286.27 g/mol, XLogP of -1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is sourced from PubChem (CID 74925763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).