[2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H22F3N7O — CID 91956947

IUPAC[2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCCN(CC)c1nc(C)cc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)n1
InChIInChI=1S/C17H22F3N7O/c1-5-25(6-2)16-21-10(3)9-12(22-16)14(28)26-7-8-27-13(11(26)4)23-24-15(27)17(18,19)20/h9,11H,5-8H2,1-4H3
InChIKeyMKWMCKGAXGPQRX-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.46
Rot. Bonds4

About [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956947) has the molecular formula C17H22F3N7O and a molecular weight of 397.41 g/mol. Its IUPAC name is [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956947
Molecular FormulaC17H22F3N7O
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name[2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCCN(CC)c1nc(C)cc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)n1
InChIInChI=1S/C17H22F3N7O/c1-5-25(6-2)16-21-10(3)9-12(22-16)14(28)26-7-8-27-13(11(26)4)23-24-15(27)17(18,19)20/h9,11H,5-8H2,1-4H3
InChIKeyMKWMCKGAXGPQRX-UHFFFAOYSA-N
XLogP2.46
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956947) is [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CCN(CC)c1nc(C)cc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)n1.
What is the InChIKey of [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is MKWMCKGAXGPQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N7O/c1-5-25(6-2)16-21-10(3)9-12(22-16)14(28)26-7-8-27-13(11(26)4)23-24-15(27)17(18,19)20/h9,11H,5-8H2,1-4H3.
What are the key properties of [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 397.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).