N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide

C15H18ClN5OS — CID 21233629

IUPACN-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H18ClN5OS/c1-3-11(23-15-20-12(17)7-13(18)21-15)14(22)19-9-5-4-8(2)10(16)6-9/h4-7,11H,3H2,1-2H3,(H,19,22)(H4,17,18,20,21)
InChIKeyYCHHYKVMNGWQRT-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.11
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide

N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide (PubChem CID 21233629) has the molecular formula C15H18ClN5OS and a molecular weight of 351.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
PubChem CID21233629
Molecular FormulaC15H18ClN5OS
Molecular Weight351.86 g/mol
Exact Mass351.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H18ClN5OS/c1-3-11(23-15-20-12(17)7-13(18)21-15)14(22)19-9-5-4-8(2)10(16)6-9/h4-7,11H,3H2,1-2H3,(H,19,22)(H4,17,18,20,21)
InChIKeyYCHHYKVMNGWQRT-UHFFFAOYSA-N
XLogP3.11
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 7345794
ethyl 4-amino-2-[(2S)-1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742723
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
CID 23858516
N-(3-chloro-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21232483
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide
CID 23772254
N-(3-chloro-4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302173
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686169
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685408
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide (CID 21233629) is N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide is CCC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
The InChIKey is YCHHYKVMNGWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5OS/c1-3-11(23-15-20-12(17)7-13(18)21-15)14(22)19-9-5-4-8(2)10(16)6-9/h4-7,11H,3H2,1-2H3,(H,19,22)(H4,17,18,20,21).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide?
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide has a molecular weight of 351.86 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 21233629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).