(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

C16H21FN6OS — CID 40879933

IUPAC(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@@H](SCc1nc(N)nc(N(C)C)n1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H21FN6OS/c1-10(14(24)19-8-11-4-6-12(17)7-5-11)25-9-13-20-15(18)22-16(21-13)23(2)3/h4-7,10H,8-9H2,1-3H3,(H,19,24)(H2,18,20,21,22)/t10-/m1/s1
InChIKeyZYTMBCWHLUZBPG-SNVBAGLBSA-N
MW364.45 g/mol
LogP1.60
Rot. Bonds7

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

(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 40879933) has the molecular formula C16H21FN6OS and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID40879933
Molecular FormulaC16H21FN6OS
Molecular Weight364.45 g/mol
Exact Mass364.15
IUPAC Name(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@@H](SCc1nc(N)nc(N(C)C)n1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H21FN6OS/c1-10(14(24)19-8-11-4-6-12(17)7-5-11)25-9-13-20-15(18)22-16(21-13)23(2)3/h4-7,10H,8-9H2,1-3H3,(H,19,24)(H2,18,20,21,22)/t10-/m1/s1
InChIKeyZYTMBCWHLUZBPG-SNVBAGLBSA-N
XLogP1.60
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 17412417
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 17435752
(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide
CID 41187420
(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 41176329
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46646744
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethylsulfanyl)propanamide
CID 71926090
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 122253969
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 43058582
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 46621783
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 26745796
(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41259137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 40879933) is (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is C[C@@H](SCc1nc(N)nc(N(C)C)n1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is ZYTMBCWHLUZBPG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21FN6OS/c1-10(14(24)19-8-11-4-6-12(17)7-5-11)25-9-13-20-15(18)22-16(21-13)23(2)3/h4-7,10H,8-9H2,1-3H3,(H,19,24)(H2,18,20,21,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 364.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 40879933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).