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

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

8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308066) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name	8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID	67308066
Molecular Formula	C25H27F2N7O3
Molecular Weight	511.53 g/mol
Exact Mass	511.21
IUPAC Name	8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES	CN(C)CCNCCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2ccc(F)c(F)c2)cc1
InChI	InChI=1S/C25H27F2N7O3/c1-32(2)12-10-28-11-13-37-18-7-5-17(6-8-18)22-29-21-23(31-30-22)34(25(36)33(3)24(21)35)15-16-4-9-19(26)20(27)14-16/h4-9,14,28H,10-13,15H2,1-3H3
InChIKey	ZKSVDPFUUPBFAJ-UHFFFAOYSA-N
XLogP	1.41
TPSA	107.17 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308066) is 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CN(C)CCNCCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2ccc(F)c(F)c2)cc1.

What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

The InChIKey is ZKSVDPFUUPBFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-32(2)12-10-28-11-13-37-18-7-5-17(6-8-18)22-29-21-23(31-30-22)34(25(36)33(3)24(21)35)15-16-4-9-19(26)20(27)14-16/h4-9,14,28H,10-13,15H2,1-3H3.

What are the key properties of 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 511.53 g/mol, XLogP of 1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3,4-difluorophenyl)methyl]-3-[4-[2-[2-(dimethylamino)ethylamino]ethoxy]phenyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).