3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide

C12H21ClN4O2S — CID 80971808

IUPAC3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCCS(N)(=O)=O
InChIInChI=1S/C12H21ClN4O2S/c1-8-9(13)16-11(12(2,3)4)17-10(8)15-6-5-7-20(14,18)19/h5-7H2,1-4H3,(H2,14,18,19)(H,15,16,17)
InChIKeyJDFKFXRJIODXCD-UHFFFAOYSA-N
MW320.85 g/mol
LogP1.83
Rot. Bonds5

About 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide (PubChem CID 80971808) has the molecular formula C12H21ClN4O2S and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide
PubChem CID80971808
Molecular FormulaC12H21ClN4O2S
Molecular Weight320.85 g/mol
Exact Mass320.11
IUPAC Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCCS(N)(=O)=O
InChIInChI=1S/C12H21ClN4O2S/c1-8-9(13)16-11(12(2,3)4)17-10(8)15-6-5-7-20(14,18)19/h5-7H2,1-4H3,(H2,14,18,19)(H,15,16,17)
InChIKeyJDFKFXRJIODXCD-UHFFFAOYSA-N
XLogP1.83
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propanamide
CID 80971178
2-tert-butyl-6-chloro-5-methyl-N-(2-methylsulfinylethyl)pyrimidin-4-amine
CID 113480418
N-but-3-enyl-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 106196201
2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]acetamide
CID 80970188
3-[2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 83112527
3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide
CID 80982715
2-tert-butyl-6-chloro-N-(2,2-dimethylbutyl)-5-methylpyrimidin-4-amine
CID 103463623
2-tert-butyl-6-chloro-5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidin-4-amine
CID 80970078
6-chloro-5-methyl-N-(3-methylsulfonylpropyl)-2-propylpyrimidin-4-amine
CID 80972477
2-tert-butyl-6-chloro-N-(3-ethylpentan-3-yl)-5-methylpyrimidin-4-amine
CID 80978304
2-tert-butyl-6-chloro-5-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
CID 80971390
2-[(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 106341033

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide (CID 80971808) is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide is Cc1c(Cl)nc(C(C)(C)C)nc1NCCCS(N)(=O)=O.
What is the InChIKey of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
The InChIKey is JDFKFXRJIODXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O2S/c1-8-9(13)16-11(12(2,3)4)17-10(8)15-6-5-7-20(14,18)19/h5-7H2,1-4H3,(H2,14,18,19)(H,15,16,17).
What are the key properties of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide?
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide has a molecular weight of 320.85 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 80971808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).