3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C14H21N7O2 — CID 67308962

IUPAC3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(NCCCN)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C14H21N7O2/c1-20-12(22)10-11(18-19-13(17-10)16-8-4-7-15)21(14(20)23)9-5-2-3-6-9/h9H,2-8,15H2,1H3,(H,16,17,19)
InChIKeyHIPJTTBBSPYCNA-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.24
Rot. Bonds5

About 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308962) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308962
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(NCCCN)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C14H21N7O2/c1-20-12(22)10-11(18-19-13(17-10)16-8-4-7-15)21(14(20)23)9-5-2-3-6-9/h9H,2-8,15H2,1H3,(H,16,17,19)
InChIKeyHIPJTTBBSPYCNA-UHFFFAOYSA-N
XLogP-0.24
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308962) is 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(NCCCN)nnc2n(C2CCCC2)c1=O.
What is the InChIKey of 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is HIPJTTBBSPYCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-20-12(22)10-11(18-19-13(17-10)16-8-4-7-15)21(14(20)23)9-5-2-3-6-9/h9H,2-8,15H2,1H3,(H,16,17,19).
What are the key properties of 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 319.37 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).