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

C25H27FN6O3 — CID 67307794

IUPAC3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2ccccc2F)cc1
InChIInChI=1S/C25H27FN6O3/c1-4-31(5-2)14-15-35-19-12-10-17(11-13-19)22-27-21-23(29-28-22)32(25(34)30(3)24(21)33)16-18-8-6-7-9-20(18)26/h6-13H,4-5,14-16H2,1-3H3
InChIKeyZVKFCRHIYVDHHS-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.46
Rot. Bonds9

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

3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307794) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307794
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2ccccc2F)cc1
InChIInChI=1S/C25H27FN6O3/c1-4-31(5-2)14-15-35-19-12-10-17(11-13-19)22-27-21-23(29-28-22)32(25(34)30(3)24(21)33)16-18-8-6-7-9-20(18)26/h6-13H,4-5,14-16H2,1-3H3
InChIKeyZVKFCRHIYVDHHS-UHFFFAOYSA-N
XLogP2.46
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307794) is 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCOc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2ccccc2F)cc1.
What is the InChIKey of 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is ZVKFCRHIYVDHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-4-31(5-2)14-15-35-19-12-10-17(11-13-19)22-27-21-23(29-28-22)32(25(34)30(3)24(21)33)16-18-8-6-7-9-20(18)26/h6-13H,4-5,14-16H2,1-3H3.
What are the key properties of 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 478.53 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)ethoxy]phenyl]-8-[(2-fluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).