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

C20H25N7O2 — CID 67307856

IUPAC3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(NCCCN)cc3)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H25N7O2/c1-26-19(28)16-18(27(20(26)29)15-5-2-3-6-15)25-24-17(23-16)13-7-9-14(10-8-13)22-12-4-11-21/h7-10,15,22H,2-6,11-12,21H2,1H3
InChIKeyQMKLRAWMUUGWAG-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.43
Rot. Bonds6

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

3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307856) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307856
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(NCCCN)cc3)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H25N7O2/c1-26-19(28)16-18(27(20(26)29)15-5-2-3-6-15)25-24-17(23-16)13-7-9-14(10-8-13)22-12-4-11-21/h7-10,15,22H,2-6,11-12,21H2,1H3
InChIKeyQMKLRAWMUUGWAG-UHFFFAOYSA-N
XLogP1.43
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.43
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-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307856) is 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(-c3ccc(NCCCN)cc3)nnc2n(C2CCCC2)c1=O.
What is the InChIKey of 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is QMKLRAWMUUGWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-26-19(28)16-18(27(20(26)29)15-5-2-3-6-15)25-24-17(23-16)13-7-9-14(10-8-13)22-12-4-11-21/h7-10,15,22H,2-6,11-12,21H2,1H3.
What are the key properties of 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 395.47 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).