3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C24H28N8O2 — CID 67306697

IUPAC3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2cccnc2)cc1
InChIInChI=1S/C24H28N8O2/c1-4-31(5-2)14-13-26-19-10-8-18(9-11-19)21-27-20-22(29-28-21)32(24(34)30(3)23(20)33)16-17-7-6-12-25-15-17/h6-12,15,26H,4-5,13-14,16H2,1-3H3
InChIKeyHSDLCENMOZMMNZ-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.75
Rot. Bonds9

About 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67306697) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67306697
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2cccnc2)cc1
InChIInChI=1S/C24H28N8O2/c1-4-31(5-2)14-13-26-19-10-8-18(9-11-19)21-27-20-22(29-28-21)32(24(34)30(3)23(20)33)16-17-7-6-12-25-15-17/h6-12,15,26H,4-5,13-14,16H2,1-3H3
InChIKeyHSDLCENMOZMMNZ-UHFFFAOYSA-N
XLogP1.75
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67306697) is 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCNc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3Cc2cccnc2)cc1.
What is the InChIKey of 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is HSDLCENMOZMMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-4-31(5-2)14-13-26-19-10-8-18(9-11-19)21-27-20-22(29-28-21)32(24(34)30(3)23(20)33)16-17-7-6-12-25-15-17/h6-12,15,26H,4-5,13-14,16H2,1-3H3.
What are the key properties of 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 460.54 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67306697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).