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

C25H35N7O3 — CID 67308587

IUPAC8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C2CCCC2)cc1
InChIInChI=1S/C25H35N7O3/c1-4-31(5-2)16-14-26-15-17-35-20-12-10-18(11-13-20)22-27-21-23(29-28-22)32(19-8-6-7-9-19)25(34)30(3)24(21)33/h10-13,19,26H,4-9,14-17H2,1-3H3
InChIKeyBYMLNTHRJWUGAI-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.98
Rot. Bonds11

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

8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308587) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308587
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C2CCCC2)cc1
InChIInChI=1S/C25H35N7O3/c1-4-31(5-2)16-14-26-15-17-35-20-12-10-18(11-13-20)22-27-21-23(29-28-22)32(19-8-6-7-9-19)25(34)30(3)24(21)33/h10-13,19,26H,4-9,14-17H2,1-3H3
InChIKeyBYMLNTHRJWUGAI-UHFFFAOYSA-N
XLogP1.98
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308587) is 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCNCCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C2CCCC2)cc1.
What is the InChIKey of 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is BYMLNTHRJWUGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-4-31(5-2)16-14-26-15-17-35-20-12-10-18(11-13-20)22-27-21-23(29-28-22)32(19-8-6-7-9-19)25(34)30(3)24(21)33/h10-13,19,26H,4-9,14-17H2,1-3H3.
What are the key properties of 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 481.60 g/mol, XLogP of 1.98, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-3-[4-[2-[2-(diethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).