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

C15H19N5OS — CID 865761

IUPAC(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C15H19N5OS/c1-8-5-4-6-9(2)13(8)20-14(21)10(3)22-15-18-11(16)7-12(17)19-15/h4-7,10H,1-3H3,(H,20,21)(H4,16,17,18,19)/t10-/m0/s1
InChIKeyXHHJOTHHZCUXSG-JTQLQIEISA-N
MW317.42 g/mol
LogP2.38
Rot. Bonds4

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

(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide (PubChem CID 865761) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
PubChem CID865761
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C15H19N5OS/c1-8-5-4-6-9(2)13(8)20-14(21)10(3)22-15-18-11(16)7-12(17)19-15/h4-7,10H,1-3H3,(H,20,21)(H4,16,17,18,19)/t10-/m0/s1
InChIKeyXHHJOTHHZCUXSG-JTQLQIEISA-N
XLogP2.38
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8985929
(2R)-2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 41013541
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 3221524
2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanehydrazide
CID 63581279
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40623023
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
N-(2,6-dimethylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 51234191
N-(2,6-dimethylphenyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 60594153
(2S)-N-(2,6-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734738
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 25332600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide (CID 865761) is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is XHHJOTHHZCUXSG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N5OS/c1-8-5-4-6-9(2)13(8)20-14(21)10(3)22-15-18-11(16)7-12(17)19-15/h4-7,10H,1-3H3,(H,20,21)(H4,16,17,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide?
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 317.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 865761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).