2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C9H12F3N5OS — CID 78765402

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N5OS/c1-4(7(18)15-3-9(10,11)12)19-8-16-5(13)2-6(14)17-8/h2,4H,3H2,1H3,(H,15,18)(H4,13,14,16,17)
InChIKeyTZACCKOSLUKNFD-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.80
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78765402) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78765402
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N5OS/c1-4(7(18)15-3-9(10,11)12)19-8-16-5(13)2-6(14)17-8/h2,4H,3H2,1H3,(H,15,18)(H4,13,14,16,17)
InChIKeyTZACCKOSLUKNFD-UHFFFAOYSA-N
XLogP0.80
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 857392
(E)-N-Ethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475112
2-[(4,6-Diamino-2-pyrimidinyl)sulfanyl]acetamide
CID 459830
N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2641696
[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 647473
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 652687
N,N-Diethyl-2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetamide
CID 470480
N-[2-({6-[(2-Sulfanylethyl)amino]pyrimidin-4-Yl}amino)ethyl]propanamide
CID 53321607
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2090262
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 4317303
N-(cyclopropylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-propylacetamide
CID 4793032
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4798205

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78765402) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1nc(N)cc(N)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is TZACCKOSLUKNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5OS/c1-4(7(18)15-3-9(10,11)12)19-8-16-5(13)2-6(14)17-8/h2,4H,3H2,1H3,(H,15,18)(H4,13,14,16,17).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 295.29 g/mol, XLogP of 0.80, 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-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78765402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).