(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide

C14H16ClN5OS — CID 7345794

IUPAC(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
SMILESCC[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN5OS/c1-2-10(22-14-19-11(16)7-12(17)20-14)13(21)18-9-5-3-8(15)4-6-9/h3-7,10H,2H2,1H3,(H,18,21)(H4,16,17,19,20)/t10-/m0/s1
InChIKeyVLWDWSPDVONSJP-JTQLQIEISA-N
MW337.84 g/mol
LogP2.80
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide

(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide (PubChem CID 7345794) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
PubChem CID7345794
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
SMILESCC[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN5OS/c1-2-10(22-14-19-11(16)7-12(17)20-14)13(21)18-9-5-3-8(15)4-6-9/h3-7,10H,2H2,1H3,(H,18,21)(H4,16,17,19,20)/t10-/m0/s1
InChIKeyVLWDWSPDVONSJP-JTQLQIEISA-N
XLogP2.80
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
N-(3-chloro-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21232483
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
CID 23858516
(2R)-N-(4-chlorophenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 795640
2-(4-chlorophenyl)sulfanyl-N-(3,5-dichlorophenyl)butanamide
CID 43905210
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 23886306
N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23743121
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)butanamide
CID 23858541
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94018758
N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide (CID 7345794) is (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide is CC[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
The InChIKey is VLWDWSPDVONSJP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-2-10(22-14-19-11(16)7-12(17)20-14)13(21)18-9-5-3-8(15)4-6-9/h3-7,10H,2H2,1H3,(H,18,21)(H4,16,17,19,20)/t10-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide has a molecular weight of 337.84 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 7345794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).