2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C17H17F3N4O2S — CID 2987300

IUPAC2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O2S/c1-10(2)8-24-13(21)7-14(25)23-16(24)27-9-15(26)22-12-5-3-4-11(6-12)17(18,19)20/h3-7H,1,8-9,21H2,2H3,(H,22,26)
InChIKeyVXJUQKAAOHUEQF-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.15
Rot. Bonds6

About 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2987300) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2987300
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O2S/c1-10(2)8-24-13(21)7-14(25)23-16(24)27-9-15(26)22-12-5-3-4-11(6-12)17(18,19)20/h3-7H,1,8-9,21H2,2H3,(H,22,26)
InChIKeyVXJUQKAAOHUEQF-UHFFFAOYSA-N
XLogP3.15
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2987300) is 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is C=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VXJUQKAAOHUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-10(2)8-24-13(21)7-14(25)23-16(24)27-9-15(26)22-12-5-3-4-11(6-12)17(18,19)20/h3-7H,1,8-9,21H2,2H3,(H,22,26).
What are the key properties of 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 398.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-1-(2-methylprop-2-enyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2987300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).