2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C18H19F3N6O — CID 71064511

IUPAC2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1ccnc(C2=CC3NC=CN=C3C=C2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H19F3N6O/c1-17(2,16(28)25-10-18(19,20)21)27-14-5-6-24-15(26-14)11-3-4-12-13(9-11)23-8-7-22-12/h3-9,13,23H,10H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyRWSBTRAXHIXJTM-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.18
Rot. Bonds5

About 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 71064511) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID71064511
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1ccnc(C2=CC3NC=CN=C3C=C2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H19F3N6O/c1-17(2,16(28)25-10-18(19,20)21)27-14-5-6-24-15(26-14)11-3-4-12-13(9-11)23-8-7-22-12/h3-9,13,23H,10H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyRWSBTRAXHIXJTM-UHFFFAOYSA-N
XLogP2.18
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 71064511) is 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1ccnc(C2=CC3NC=CN=C3C=C2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is RWSBTRAXHIXJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-17(2,16(28)25-10-18(19,20)21)27-14-5-6-24-15(26-14)11-3-4-12-13(9-11)23-8-7-22-12/h3-9,13,23H,10H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 392.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 71064511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).