2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide

C12H10F3N5OS — CID 3627095

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H10F3N5OS/c13-5-1-2-6(11(15)10(5)14)18-9(21)4-22-12-19-7(16)3-8(17)20-12/h1-3H,4H2,(H,18,21)(H4,16,17,19,20)
InChIKeyUAYPVRFUFZAYCG-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.79
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 3627095) has the molecular formula C12H10F3N5OS and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID3627095
Molecular FormulaC12H10F3N5OS
Molecular Weight329.31 g/mol
Exact Mass329.06
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H10F3N5OS/c13-5-1-2-6(11(15)10(5)14)18-9(21)4-22-12-19-7(16)3-8(17)20-12/h1-3H,4H2,(H,18,21)(H4,16,17,19,20)
InChIKeyUAYPVRFUFZAYCG-UHFFFAOYSA-N
XLogP1.79
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61297344
2-(3-aminopyrazin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 106679095
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 4805262
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 40663166
N-(2-bromophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1143775
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 2224520
N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1304646
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
N-(2-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810086
2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 78781855
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
2-pyridin-2-ylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 16530327

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide (CID 3627095) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide is Nc1cc(N)nc(SCC(=O)Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is UAYPVRFUFZAYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5OS/c13-5-1-2-6(11(15)10(5)14)18-9(21)4-22-12-19-7(16)3-8(17)20-12/h1-3H,4H2,(H,18,21)(H4,16,17,19,20).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 329.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 3627095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).