(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide

C16H17N5OS — CID 863594

IUPAC(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2ncc(C#N)c(N)n2)c(C)c1
InChIInChI=1S/C16H17N5OS/c1-9-4-5-13(10(2)6-9)20-15(22)11(3)23-16-19-8-12(7-17)14(18)21-16/h4-6,8,11H,1-3H3,(H,20,22)(H2,18,19,21)/t11-/m1/s1
InChIKeyJLLFFKCDONDIEB-LLVKDONJSA-N
MW327.41 g/mol
LogP2.67
Rot. Bonds4

About (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide

(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide (PubChem CID 863594) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
PubChem CID863594
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2ncc(C#N)c(N)n2)c(C)c1
InChIInChI=1S/C16H17N5OS/c1-9-4-5-13(10(2)6-9)20-15(22)11(3)23-16-19-8-12(7-17)14(18)21-16/h4-6,8,11H,1-3H3,(H,20,22)(H2,18,19,21)/t11-/m1/s1
InChIKeyJLLFFKCDONDIEB-LLVKDONJSA-N
XLogP2.67
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 865204
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 46629914
methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate
CID 43022442
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 25332600
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 40789608
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 17435985
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2S)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8940806
N-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318164
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 135552745
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 46583741

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide (CID 863594) is (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2ncc(C#N)c(N)n2)c(C)c1.
What is the InChIKey of (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is JLLFFKCDONDIEB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-9-4-5-13(10(2)6-9)20-15(22)11(3)23-16-19-8-12(7-17)14(18)21-16/h4-6,8,11H,1-3H3,(H,20,22)(H2,18,19,21)/t11-/m1/s1.
What are the key properties of (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide?
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 327.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 863594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).