N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane

C17H26ClN5OS — CID 143307224

IUPACN-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane
SMILESCC.[H]N=S(=O)(CCCCNc1nc(Cl)ncc1C)c1cccc(N)c1
InChIInChI=1S/C15H20ClN5OS.C2H6/c1-11-10-20-15(16)21-14(11)19-7-2-3-8-23(18,22)13-6-4-5-12(17)9-13;1-2/h4-6,9-10,18H,2-3,7-8,17H2,1H3,(H,19,20,21);1-2H3
InChIKeyAARSBVZKPYEYFV-UHFFFAOYSA-N
MW383.95 g/mol
LogP4.34
Rot. Bonds7

About N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane

N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane (PubChem CID 143307224) has the molecular formula C17H26ClN5OS and a molecular weight of 383.95 g/mol. Its IUPAC name is N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane.

Molecular Properties

Compound NameN-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane
PubChem CID143307224
Molecular FormulaC17H26ClN5OS
Molecular Weight383.95 g/mol
Exact Mass383.15
IUPAC NameN-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane
SMILESCC.[H]N=S(=O)(CCCCNc1nc(Cl)ncc1C)c1cccc(N)c1
InChIInChI=1S/C15H20ClN5OS.C2H6/c1-11-10-20-15(16)21-14(11)19-7-2-3-8-23(18,22)13-6-4-5-12(17)9-13;1-2/h4-6,9-10,18H,2-3,7-8,17H2,1H3,(H,19,20,21);1-2H3
InChIKeyAARSBVZKPYEYFV-UHFFFAOYSA-N
XLogP4.34
TPSA104.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methyl-N-(2-methylsulfonylethyl)pyrimidin-4-amine
CID 79076599
4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide
CID 142874918
N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 114156504
2-[[2-(3-aminophenyl)-5-methylpyrimidin-4-yl]amino]ethanol
CID 117094665
3-amino-N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxypropyl]benzenesulfonamide
CID 59020336
4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide
CID 118155183
ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 91400290
3-[(2,5-dichloropyrimidin-4-yl)amino]propane-1-sulfonamide
CID 79632714
2-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propoxy]ethanol
CID 106311266
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 58467912
2-chloro-5-methyl-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 79075871
2-chloro-5-methyl-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195918

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane?
The IUPAC name of N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane (CID 143307224) is N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane.
What is the SMILES notation for N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane?
The canonical SMILES for N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane is CC.[H]N=S(=O)(CCCCNc1nc(Cl)ncc1C)c1cccc(N)c1.
What is the InChIKey of N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane?
The InChIKey is AARSBVZKPYEYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5OS.C2H6/c1-11-10-20-15(16)21-14(11)19-7-2-3-8-23(18,22)13-6-4-5-12(17)9-13;1-2/h4-6,9-10,18H,2-3,7-8,17H2,1H3,(H,19,20,21);1-2H3.
What are the key properties of N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane?
N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane has a molecular weight of 383.95 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane is sourced from PubChem (CID 143307224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).