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

C13H14ClFN6OS — CID 41022283

IUPAC(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
SMILESC[C@@H](SCc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN6OS/c1-6(23-5-10-19-12(16)21-13(17)20-10)11(22)18-7-2-3-9(15)8(14)4-7/h2-4,6H,5H2,1H3,(H,18,22)(H4,16,17,19,20,21)/t6-/m1/s1
InChIKeyZGVBIEMCVFGVRX-ZCFIWIBFSA-N
MW356.81 g/mol
LogP2.09
Rot. Bonds5

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

(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide (PubChem CID 41022283) has the molecular formula C13H14ClFN6OS and a molecular weight of 356.81 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
PubChem CID41022283
Molecular FormulaC13H14ClFN6OS
Molecular Weight356.81 g/mol
Exact Mass356.06
IUPAC Name(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
SMILESC[C@@H](SCc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN6OS/c1-6(23-5-10-19-12(16)21-13(17)20-10)11(22)18-7-2-3-9(15)8(14)4-7/h2-4,6H,5H2,1H3,(H,18,22)(H4,16,17,19,20,21)/t6-/m1/s1
InChIKeyZGVBIEMCVFGVRX-ZCFIWIBFSA-N
XLogP2.09
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-N-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417259
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(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 41176329
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662
N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 86910231
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 17412417
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
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N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 46622493
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
CID 26634453
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
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2-amino-N-(3-chloro-4-fluorophenyl)pentanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide (CID 41022283) is (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide is C[C@@H](SCc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
The InChIKey is ZGVBIEMCVFGVRX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H14ClFN6OS/c1-6(23-5-10-19-12(16)21-13(17)20-10)11(22)18-7-2-3-9(15)8(14)4-7/h2-4,6H,5H2,1H3,(H,18,22)(H4,16,17,19,20,21)/t6-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide has a molecular weight of 356.81 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 41022283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).