1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

C10H14N5O3+ — CID 90820640

IUPAC1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCC(C)c1nn(C)c2[nH]c(=O)n(C)c(=O)c2[n+]1=O
InChIInChI=1S/C10H13N5O3/c1-5(2)7-12-14(4)8-6(15(7)18)9(16)13(3)10(17)11-8/h5H,1-4H3/p+1
InChIKeyJSFMRVLADNMKDO-UHFFFAOYSA-O
MW252.25 g/mol
LogP-1.00
Rot. Bonds1

About 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (PubChem CID 90820640) has the molecular formula C10H14N5O3+ and a molecular weight of 252.25 g/mol. Its IUPAC name is 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.

Molecular Properties

Compound Name1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
PubChem CID90820640
Molecular FormulaC10H14N5O3+
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
SMILESCC(C)c1nn(C)c2[nH]c(=O)n(C)c(=O)c2[n+]1=O
InChIInChI=1S/C10H13N5O3/c1-5(2)7-12-14(4)8-6(15(7)18)9(16)13(3)10(17)11-8/h5H,1-4H3/p+1
InChIKeyJSFMRVLADNMKDO-UHFFFAOYSA-O
XLogP-1.00
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The IUPAC name of 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione (CID 90820640) is 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione.
What is the SMILES notation for 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The canonical SMILES for 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is CC(C)c1nn(C)c2[nH]c(=O)n(C)c(=O)c2[n+]1=O.
What is the InChIKey of 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
The InChIKey is JSFMRVLADNMKDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N5O3/c1-5(2)7-12-14(4)8-6(15(7)18)9(16)13(3)10(17)11-8/h5H,1-4H3/p+1.
What are the key properties of 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione?
1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione has a molecular weight of 252.25 g/mol, XLogP of -1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-oxo-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione is sourced from PubChem (CID 90820640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).