2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide

C14H13N5OS — CID 647391

IUPAC2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
SMILESCC(Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C14H13N5OS/c1-9(13(20)18-11-5-3-2-4-6-11)21-14-17-8-10(7-15)12(16)19-14/h2-6,8-9H,1H3,(H,18,20)(H2,16,17,19)
InChIKeyMBLVCNOEBHFLLS-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.05
Rot. Bonds4

About 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide (PubChem CID 647391) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
PubChem CID647391
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
SMILESCC(Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C14H13N5OS/c1-9(13(20)18-11-5-3-2-4-6-11)21-14-17-8-10(7-15)12(16)19-14/h2-6,8-9H,1H3,(H,18,20)(H2,16,17,19)
InChIKeyMBLVCNOEBHFLLS-UHFFFAOYSA-N
XLogP2.05
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(methylthio)-N-phenyl-5-pyrimidinecarboxamide
CID 2231248
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 38
CID 5330224
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-fluorophenyl)acetamide
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N-phenethyl-2-(pyrimidin-2-ylthio)acetamide
CID 846435
2-[(5-cyano-6-imino-1,6-dihydropyrimidin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]acetamide
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2,4-Diamino-5-[4-acetylaminobenzyl]pyrimidine
CID 14999847
N-(5-fluoro-2-methylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 738736
N-phenyl-2-pyrimidin-2-ylsulfanylacetamide
CID 723211
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyrimidine-2-carboxamide
CID 68254097
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-N-m-tolyl-acetamide
CID 699034

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
The IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide (CID 647391) is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide.
What is the SMILES notation for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
The canonical SMILES for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide is CC(Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
The InChIKey is MBLVCNOEBHFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-9(13(20)18-11-5-3-2-4-6-11)21-14-17-8-10(7-15)12(16)19-14/h2-6,8-9H,1H3,(H,18,20)(H2,16,17,19).
What are the key properties of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide has a molecular weight of 299.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).