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

C22H23N7O4 — CID 67307797

IUPAC3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(OCCNCCO)cc3)nnc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C22H23N7O4/c1-28-21(31)18-20(29(22(28)32)14-15-3-2-8-24-13-15)27-26-19(25-18)16-4-6-17(7-5-16)33-12-10-23-9-11-30/h2-8,13,23,30H,9-12,14H2,1H3
InChIKeyMHOGOORDISZFJK-UHFFFAOYSA-N
MW449.47 g/mol
LogP-0.04
Rot. Bonds9

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

3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307797) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307797
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(OCCNCCO)cc3)nnc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C22H23N7O4/c1-28-21(31)18-20(29(22(28)32)14-15-3-2-8-24-13-15)27-26-19(25-18)16-4-6-17(7-5-16)33-12-10-23-9-11-30/h2-8,13,23,30H,9-12,14H2,1H3
InChIKeyMHOGOORDISZFJK-UHFFFAOYSA-N
XLogP-0.04
TPSA137.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 3-[4-[2-(2-hydroxyethylamino)ethoxy]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-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307797) is 3-[4-[2-(2-hydroxyethylamino)ethoxy]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-(2-hydroxyethylamino)ethoxy]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-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(-c3ccc(OCCNCCO)cc3)nnc2n(Cc2cccnc2)c1=O.
What is the InChIKey of 3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is MHOGOORDISZFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-28-21(31)18-20(29(22(28)32)14-15-3-2-8-24-13-15)27-26-19(25-18)16-4-6-17(7-5-16)33-12-10-23-9-11-30/h2-8,13,23,30H,9-12,14H2,1H3.
What are the key properties of 3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 449.47 g/mol, XLogP of -0.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).