2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C17H16F4N4O3 — CID 25157301

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccc3c(c2)OCO3)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16F4N4O3/c1-16(2,15(26)23-7-17(19,20)21)25-14-10(18)6-22-13(24-14)9-3-4-11-12(5-9)28-8-27-11/h3-6H,7-8H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyKZVYCGCKSBHKPW-UHFFFAOYSA-N
MW400.33 g/mol
LogP2.88
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 25157301) has the molecular formula C17H16F4N4O3 and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID25157301
Molecular FormulaC17H16F4N4O3
Molecular Weight400.33 g/mol
Exact Mass400.12
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccc3c(c2)OCO3)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16F4N4O3/c1-16(2,15(26)23-7-17(19,20)21)25-14-10(18)6-22-13(24-14)9-3-4-11-12(5-9)28-8-27-11/h3-6H,7-8H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyKZVYCGCKSBHKPW-UHFFFAOYSA-N
XLogP2.88
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 25157301) is 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1nc(-c2ccc3c(c2)OCO3)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is KZVYCGCKSBHKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O3/c1-16(2,15(26)23-7-17(19,20)21)25-14-10(18)6-22-13(24-14)9-3-4-11-12(5-9)28-8-27-11/h3-6H,7-8H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 400.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 25157301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).