4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione

C13H19N5O3 — CID 101457516

IUPAC4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione
SMILESCCCCNc1c(=O)n(C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O3/c1-5-6-7-14-9-8-10(15-18(4)12(9)20)16(2)13(21)17(3)11(8)19/h14H,5-7H2,1-4H3
InChIKeyVFBWHFHWPKTRIC-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.46
Rot. Bonds4

About 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione

4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione (PubChem CID 101457516) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione.

Molecular Properties

Compound Name4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione
PubChem CID101457516
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione
SMILESCCCCNc1c(=O)n(C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O3/c1-5-6-7-14-9-8-10(15-18(4)12(9)20)16(2)13(21)17(3)11(8)19/h14H,5-7H2,1-4H3
InChIKeyVFBWHFHWPKTRIC-UHFFFAOYSA-N
XLogP-0.46
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione?
The IUPAC name of 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione (CID 101457516) is 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione.
What is the SMILES notation for 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione?
The canonical SMILES for 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione is CCCCNc1c(=O)n(C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione?
The InChIKey is VFBWHFHWPKTRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-5-6-7-14-9-8-10(15-18(4)12(9)20)16(2)13(21)17(3)11(8)19/h14H,5-7H2,1-4H3.
What are the key properties of 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione?
4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione has a molecular weight of 293.33 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2,6,8-trimethylpyrimido[4,5-c]pyridazine-3,5,7-trione is sourced from PubChem (CID 101457516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).