8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide

C19H21FN8O3 — CID 67307157

IUPAC8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide
SMILESCn1c(=O)c2nc(C(=O)NCCN3CCNCC3)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H21FN8O3/c1-26-18(30)14-16(28(19(26)31)13-4-2-12(20)3-5-13)25-24-15(23-14)17(29)22-8-11-27-9-6-21-7-10-27/h2-5,21H,6-11H2,1H3,(H,22,29)
InChIKeyAUHSXBXNTUOZSB-UHFFFAOYSA-N
MW428.43 g/mol
LogP-1.35
Rot. Bonds5

About 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide

8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide (PubChem CID 67307157) has the molecular formula C19H21FN8O3 and a molecular weight of 428.43 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide
PubChem CID67307157
Molecular FormulaC19H21FN8O3
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide
SMILESCn1c(=O)c2nc(C(=O)NCCN3CCNCC3)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H21FN8O3/c1-26-18(30)14-16(28(19(26)31)13-4-2-12(20)3-5-13)25-24-15(23-14)17(29)22-8-11-27-9-6-21-7-10-27/h2-5,21H,6-11H2,1H3,(H,22,29)
InChIKeyAUHSXBXNTUOZSB-UHFFFAOYSA-N
XLogP-1.35
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide (CID 67307157) is 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide is Cn1c(=O)c2nc(C(=O)NCCN3CCNCC3)nnc2n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
The InChIKey is AUHSXBXNTUOZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN8O3/c1-26-18(30)14-16(28(19(26)31)13-4-2-12(20)3-5-13)25-24-15(23-14)17(29)22-8-11-27-9-6-21-7-10-27/h2-5,21H,6-11H2,1H3,(H,22,29).
What are the key properties of 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide has a molecular weight of 428.43 g/mol, XLogP of -1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-6-methyl-5,7-dioxo-N-(2-piperazin-1-ylethyl)pyrimido[5,4-e][1,2,4]triazine-3-carboxamide is sourced from PubChem (CID 67307157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).