1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C21H27N7O4 — CID 67307480

IUPAC1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN1CCN(CCOc2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(CCO)n3)cc2)CC1
InChIInChI=1S/C21H27N7O4/c1-25-7-9-27(10-8-25)12-14-32-16-5-3-15(4-6-16)18-22-17-19(28(24-18)11-13-29)23-21(31)26(2)20(17)30/h3-6,29H,7-14H2,1-2H3
InChIKeyWBQWZPAEQRXZRY-UHFFFAOYSA-N
MW441.49 g/mol
LogP-0.88
Rot. Bonds7

About 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307480) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307480
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN1CCN(CCOc2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(CCO)n3)cc2)CC1
InChIInChI=1S/C21H27N7O4/c1-25-7-9-27(10-8-25)12-14-32-16-5-3-15(4-6-16)18-22-17-19(28(24-18)11-13-29)23-21(31)26(2)20(17)30/h3-6,29H,7-14H2,1-2H3
InChIKeyWBQWZPAEQRXZRY-UHFFFAOYSA-N
XLogP-0.88
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307480) is 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is CN1CCN(CCOc2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(CCO)n3)cc2)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is WBQWZPAEQRXZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-25-7-9-27(10-8-25)12-14-32-16-5-3-15(4-6-16)18-22-17-19(28(24-18)11-13-29)23-21(31)26(2)20(17)30/h3-6,29H,7-14H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 441.49 g/mol, XLogP of -0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-6-methyl-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).