1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

C14H16N6O3 — CID 135966001

IUPAC1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCCCCn1nc(-c2ccc[nH]2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C14H16N6O3/c1-3-4-8-19-12-10(13(21)18(2)14(22)16-12)20(23)11(17-19)9-6-5-7-15-9/h5-7,15H,3-4,8H2,1-2H3
InChIKeyTUXLQABCMXGHAF-UHFFFAOYSA-N
MW316.32 g/mol
LogP-0.13
Rot. Bonds4

About 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (PubChem CID 135966001) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.

Molecular Properties

Compound Name1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
PubChem CID135966001
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCCCCn1nc(-c2ccc[nH]2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C14H16N6O3/c1-3-4-8-19-12-10(13(21)18(2)14(22)16-12)20(23)11(17-19)9-6-5-7-15-9/h5-7,15H,3-4,8H2,1-2H3
InChIKeyTUXLQABCMXGHAF-UHFFFAOYSA-N
XLogP-0.13
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,6-Dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 906542
1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
CID 4673464
1-ethyl-6-methyl-5,7-dioxo-3-(1H-pyrrol-2-yl)-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine 4-oxide
CID 136123408
1-Ethyl-6-methyl-3-pyridin-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 906699
3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-(4-methyl-5-oxo-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)propanamide
CID 71793319
N-(2-(4-methyl-5-oxo-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)propionamide
CID 45546392
1-butyl-5-methyl-7-(1H-pyrrol-2-yl)pteridine-2,4,6-trione
CID 131971977
1-tert-butyl-1-[(4E)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea
CID 135724068
N-[1-[5-oxo-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-6-yl]propyl]acetamide
CID 135787949
6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one
CID 135787988
N-[1-[3-(1-methylpyrrol-2-yl)-5-oxo-4H-1,2,4-triazin-6-yl]propyl]acetamide
CID 136192811
1-tert-butyl-1-[5-oxo-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-3-yl]urea
CID 136356307

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The IUPAC name of 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (CID 135966001) is 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.
What is the SMILES notation for 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The canonical SMILES for 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is CCCCn1nc(-c2ccc[nH]2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The InChIKey is TUXLQABCMXGHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-3-4-8-19-12-10(13(21)18(2)14(22)16-12)20(23)11(17-19)9-6-5-7-15-9/h5-7,15H,3-4,8H2,1-2H3.
What are the key properties of 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione has a molecular weight of 316.32 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-methyl-4-oxido-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is sourced from PubChem (CID 135966001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).