2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C18H18F4N6O — CID 71064509

IUPAC2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(C2=CC3NC=CN=C3C=C2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18F4N6O/c1-17(2,16(29)26-9-18(20,21)22)28-15-11(19)8-25-14(27-15)10-3-4-12-13(7-10)24-6-5-23-12/h3-8,13,24H,9H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyNGXJUYFHUGQYBV-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.32
Rot. Bonds5

About 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 71064509) has the molecular formula C18H18F4N6O and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID71064509
Molecular FormulaC18H18F4N6O
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(C2=CC3NC=CN=C3C=C2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18F4N6O/c1-17(2,16(29)26-9-18(20,21)22)28-15-11(19)8-25-14(27-15)10-3-4-12-13(7-10)24-6-5-23-12/h3-8,13,24H,9H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyNGXJUYFHUGQYBV-UHFFFAOYSA-N
XLogP2.32
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 59374426
(2R)-3-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 59374432
(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374434
2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 59374444
2-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 59374455
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374459
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374498
(2S)-1-(azetidin-1-yl)-2-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propan-1-one
CID 68101760
N-[2-[[2-(5,6,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 68102075
3-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one
CID 68102272
2-[[2-(4,4a-dihydroquinoxalin-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 71064511
(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide
CID 71064678

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 71064509) is 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1nc(C2=CC3NC=CN=C3C=C2)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is NGXJUYFHUGQYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6O/c1-17(2,16(29)26-9-18(20,21)22)28-15-11(19)8-25-14(27-15)10-3-4-12-13(7-10)24-6-5-23-12/h3-8,13,24H,9H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of 2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(4,4a-dihydroquinoxalin-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 410.38 g/mol, XLogP of 2.32, 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)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 71064509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).