2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one

C18H17N7OS — CID 167769981

IUPAC2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCN(C)c1nc(N)nc(Cn2nc(-c3cccs3)c3ccccc3c2=O)n1
InChIInChI=1S/C18H17N7OS/c1-24(2)18-21-14(20-17(19)22-18)10-25-16(26)12-7-4-3-6-11(12)15(23-25)13-8-5-9-27-13/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyWKLLIQSNIIFYKN-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.01
Rot. Bonds4

About 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one (PubChem CID 167769981) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one
PubChem CID167769981
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one
SMILESCN(C)c1nc(N)nc(Cn2nc(-c3cccs3)c3ccccc3c2=O)n1
InChIInChI=1S/C18H17N7OS/c1-24(2)18-21-14(20-17(19)22-18)10-25-16(26)12-7-4-3-6-11(12)15(23-25)13-8-5-9-27-13/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyWKLLIQSNIIFYKN-UHFFFAOYSA-N
XLogP2.01
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one?
The IUPAC name of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one (CID 167769981) is 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one?
The canonical SMILES for 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one is CN(C)c1nc(N)nc(Cn2nc(-c3cccs3)c3ccccc3c2=O)n1.
What is the InChIKey of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one?
The InChIKey is WKLLIQSNIIFYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS/c1-24(2)18-21-14(20-17(19)22-18)10-25-16(26)12-7-4-3-6-11(12)15(23-25)13-8-5-9-27-13/h3-9H,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one?
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one has a molecular weight of 379.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-thiophen-2-ylphthalazin-1-one is sourced from PubChem (CID 167769981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).