1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione

C14H21N6O2+ — CID 101498433

IUPAC1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione
SMILESCn1c(N2CCN3CCN4CC[N+](=C34)CC2)cc(=O)[nH]c1=O
InChIInChI=1S/C14H20N6O2/c1-16-12(10-11(21)15-13(16)22)17-2-4-18-6-8-20-9-7-19(5-3-17)14(18)20/h10H,2-9H2,1H3/p+1
InChIKeyFJKWQPFRSRIFMU-UHFFFAOYSA-O
MW305.36 g/mol
LogP-2.11
Rot. Bonds1

About 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione

1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione (PubChem CID 101498433) has the molecular formula C14H21N6O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione
PubChem CID101498433
Molecular FormulaC14H21N6O2+
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione
SMILESCn1c(N2CCN3CCN4CC[N+](=C34)CC2)cc(=O)[nH]c1=O
InChIInChI=1S/C14H20N6O2/c1-16-12(10-11(21)15-13(16)22)17-2-4-18-6-8-20-9-7-19(5-3-17)14(18)20/h10H,2-9H2,1H3/p+1
InChIKeyFJKWQPFRSRIFMU-UHFFFAOYSA-O
XLogP-2.11
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-2.11
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-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione (CID 101498433) is 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione is Cn1c(N2CCN3CCN4CC[N+](=C34)CC2)cc(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione?
The InChIKey is FJKWQPFRSRIFMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N6O2/c1-16-12(10-11(21)15-13(16)22)17-2-4-18-6-8-20-9-7-19(5-3-17)14(18)20/h10H,2-9H2,1H3/p+1.
What are the key properties of 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione?
1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione has a molecular weight of 305.36 g/mol, XLogP of -2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-en-10-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 101498433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).