2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide

C18H20FN7O3 — CID 67307955

IUPAC2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide
SMILESCN(C)CC(=O)N(C)Cc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C18H20FN7O3/c1-23(2)10-14(27)24(3)9-13-20-15-16(22-21-13)26(18(29)25(4)17(15)28)12-7-5-11(19)6-8-12/h5-8H,9-10H2,1-4H3
InChIKeyICNZTWWXZRTZBF-UHFFFAOYSA-N
MW401.40 g/mol
LogP-0.47
Rot. Bonds5

About 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide

2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide (PubChem CID 67307955) has the molecular formula C18H20FN7O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide
PubChem CID67307955
Molecular FormulaC18H20FN7O3
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide
SMILESCN(C)CC(=O)N(C)Cc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C18H20FN7O3/c1-23(2)10-14(27)24(3)9-13-20-15-16(22-21-13)26(18(29)25(4)17(15)28)12-7-5-11(19)6-8-12/h5-8H,9-10H2,1-4H3
InChIKeyICNZTWWXZRTZBF-UHFFFAOYSA-N
XLogP-0.47
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide (CID 67307955) is 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide is CN(C)CC(=O)N(C)Cc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide?
The InChIKey is ICNZTWWXZRTZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O3/c1-23(2)10-14(27)24(3)9-13-20-15-16(22-21-13)26(18(29)25(4)17(15)28)12-7-5-11(19)6-8-12/h5-8H,9-10H2,1-4H3.
What are the key properties of 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide?
2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide has a molecular weight of 401.40 g/mol, XLogP of -0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 67307955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).