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

C12H12F2N6OS — CID 8985865

IUPAC(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N6OS/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
InChIKeyDIPXYPUYSHMQMT-RXMQYKEDSA-N
MW326.33 g/mol
LogP1.43
Rot. Bonds4

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

(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide (PubChem CID 8985865) has the molecular formula C12H12F2N6OS and a molecular weight of 326.33 g/mol. Its IUPAC name is (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
PubChem CID8985865
Molecular FormulaC12H12F2N6OS
Molecular Weight326.33 g/mol
Exact Mass326.08
IUPAC Name(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N6OS/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
InChIKeyDIPXYPUYSHMQMT-RXMQYKEDSA-N
XLogP1.43
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 8985849
(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
(2R)-N-(2,4-difluorophenyl)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 8975147
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 887088
(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121929
N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2947131
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8985827
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 17412417

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide (CID 8985865) is (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide is C[C@@H](Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide?
The InChIKey is DIPXYPUYSHMQMT-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H12F2N6OS/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)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide?
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide has a molecular weight of 326.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 8985865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).