(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide

C12H16N6O2S — CID 8809320

IUPAC(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C12H16N6O2S/c1-3-15-11(20)7(2)17-9(19)6-21-12-16-5-8(4-13)10(14)18-12/h5,7H,3,6H2,1-2H3,(H,15,20)(H,17,19)(H2,14,16,18)/t7-/m0/s1
InChIKeyGKJMPUVQCGOZMS-ZETCQYMHSA-N
MW308.37 g/mol
LogP-0.34
Rot. Bonds6

About (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide

(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide (PubChem CID 8809320) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
PubChem CID8809320
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CSc1ncc(C#N)c(N)n1
InChIInChI=1S/C12H16N6O2S/c1-3-15-11(20)7(2)17-9(19)6-21-12-16-5-8(4-13)10(14)18-12/h5,7H,3,6H2,1-2H3,(H,15,20)(H,17,19)(H2,14,16,18)/t7-/m0/s1
InChIKeyGKJMPUVQCGOZMS-ZETCQYMHSA-N
XLogP-0.34
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 8809293
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-hydroxyphenyl)acetamide
CID 6492735
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40662535
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98443433
4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile
CID 130650777
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
CID 3163187
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 40695200
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 6499896
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8809313
methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate
CID 43022442
(2R)-N-ethyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
CID 8848686
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide (CID 8809320) is (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide is CCNC(=O)[C@H](C)NC(=O)CSc1ncc(C#N)c(N)n1.
What is the InChIKey of (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide?
The InChIKey is GKJMPUVQCGOZMS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-3-15-11(20)7(2)17-9(19)6-21-12-16-5-8(4-13)10(14)18-12/h5,7H,3,6H2,1-2H3,(H,15,20)(H,17,19)(H2,14,16,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide?
(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide has a molecular weight of 308.37 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 8809320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).