8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C20H23F2N7O3 — CID 44628953

IUPAC8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(OCCCN3CCNCC3)nnc2n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C20H23F2N7O3/c1-27-18(30)16-17(29(20(27)31)12-13-3-4-14(21)15(22)11-13)25-26-19(24-16)32-10-2-7-28-8-5-23-6-9-28/h3-4,11,23H,2,5-10,12H2,1H3
InChIKeyTWTVBSMQLKPTKM-UHFFFAOYSA-N
MW447.45 g/mol
LogP-0.11
Rot. Bonds7

About 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 44628953) has the molecular formula C20H23F2N7O3 and a molecular weight of 447.45 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID44628953
Molecular FormulaC20H23F2N7O3
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(OCCCN3CCNCC3)nnc2n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C20H23F2N7O3/c1-27-18(30)16-17(29(20(27)31)12-13-3-4-14(21)15(22)11-13)25-26-19(24-16)32-10-2-7-28-8-5-23-6-9-28/h3-4,11,23H,2,5-10,12H2,1H3
InChIKeyTWTVBSMQLKPTKM-UHFFFAOYSA-N
XLogP-0.11
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 5-0.11
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-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 44628953) is 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(OCCCN3CCNCC3)nnc2n(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is TWTVBSMQLKPTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O3/c1-27-18(30)16-17(29(20(27)31)12-13-3-4-14(21)15(22)11-13)25-26-19(24-16)32-10-2-7-28-8-5-23-6-9-28/h3-4,11,23H,2,5-10,12H2,1H3.
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 447.45 g/mol, XLogP of -0.11, 7 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]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 44628953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).