2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide

C17H22N4O3S2 — CID 119956272

IUPAC2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C(N)CCS(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H22N4O3S2/c1-11-10-12(2)20-17(19-11)25-14-6-4-13(5-7-14)21-16(22)15(18)8-9-26(3,23)24/h4-7,10,15H,8-9,18H2,1-3H3,(H,21,22)
InChIKeyRFKGMRCDEHQGLX-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.95
Rot. Bonds7

About 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide

2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide (PubChem CID 119956272) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
PubChem CID119956272
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C(N)CCS(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H22N4O3S2/c1-11-10-12(2)20-17(19-11)25-14-6-4-13(5-7-14)21-16(22)15(18)8-9-26(3,23)24/h4-7,10,15H,8-9,18H2,1-3H3,(H,21,22)
InChIKeyRFKGMRCDEHQGLX-UHFFFAOYSA-N
XLogP1.95
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119276819
2-amino-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955895
2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955890
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride
CID 119700071
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-4-methylsulfonyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 43123167
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 24677133
4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
CID 43702745
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide (CID 119956272) is 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide is Cc1cc(C)nc(Sc2ccc(NC(=O)C(N)CCS(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide?
The InChIKey is RFKGMRCDEHQGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-11-10-12(2)20-17(19-11)25-14-6-4-13(5-7-14)21-16(22)15(18)8-9-26(3,23)24/h4-7,10,15H,8-9,18H2,1-3H3,(H,21,22).
What are the key properties of 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide?
2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide has a molecular weight of 394.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119956272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).