(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

C12H12ClFN6OS — CID 8985849

IUPAC(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)/t5-/m1/s1
InChIKeyGMFOGKUCFKIBGY-RXMQYKEDSA-N
MW342.79 g/mol
LogP1.95
Rot. Bonds4

About (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (PubChem CID 8985849) has the molecular formula C12H12ClFN6OS and a molecular weight of 342.79 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
PubChem CID8985849
Molecular FormulaC12H12ClFN6OS
Molecular Weight342.79 g/mol
Exact Mass342.05
IUPAC Name(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)/t5-/m1/s1
InChIKeyGMFOGKUCFKIBGY-RXMQYKEDSA-N
XLogP1.95
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 8985865
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 40953714
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 17400774
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 41037714
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512560
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8985827
2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-fluorophenyl)propanamide
CID 51235628
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 112777638
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55421372
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 887088
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55419114

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (CID 8985849) is (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is C[C@@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The InChIKey is GMFOGKUCFKIBGY-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H12ClFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)/t5-/m1/s1.
What are the key properties of (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide has a molecular weight of 342.79 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8985849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).