(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride

C18H25ClN4OS — CID 119700071

IUPAC(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)[C@@H](N)CC(C)C)cc2)n1.Cl
InChIInChI=1S/C18H24N4OS.ClH/c1-11(2)9-16(19)17(23)22-14-5-7-15(8-6-14)24-18-20-12(3)10-13(4)21-18;/h5-8,10-11,16H,9,19H2,1-4H3,(H,22,23);1H/t16-;/m0./s1
InChIKeyVDGUFKJKFJXGAW-NTISSMGPSA-N
MW380.95 g/mol
LogP3.98
Rot. Bonds6

About (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride (PubChem CID 119700071) has the molecular formula C18H25ClN4OS and a molecular weight of 380.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride
PubChem CID119700071
Molecular FormulaC18H25ClN4OS
Molecular Weight380.95 g/mol
Exact Mass380.14
IUPAC Name(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)[C@@H](N)CC(C)C)cc2)n1.Cl
InChIInChI=1S/C18H24N4OS.ClH/c1-11(2)9-16(19)17(23)22-14-5-7-15(8-6-14)24-18-20-12(3)10-13(4)21-18;/h5-8,10-11,16H,9,19H2,1-4H3,(H,22,23);1H/t16-;/m0./s1
InChIKeyVDGUFKJKFJXGAW-NTISSMGPSA-N
XLogP3.98
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119276819
2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119956272
2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785281
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
(2S)-2-amino-N-(4,6-dimethyl-2-pyridinyl)-4-methylpentanamide
CID 10704927
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
(2S)-2-amino-4-methyl-N-(4-propan-2-yloxyphenyl)pentanamide
CID 22691065
2-amino-4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 61273999
(2S)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 24677133
(2R)-2-amino-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide
CID 107701657
2-(4-acetamidophenyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
CID 18208060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride (CID 119700071) is (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride is Cc1cc(C)nc(Sc2ccc(NC(=O)[C@@H](N)CC(C)C)cc2)n1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride?
The InChIKey is VDGUFKJKFJXGAW-NTISSMGPSA-N. The full InChI is InChI=1S/C18H24N4OS.ClH/c1-11(2)9-16(19)17(23)22-14-5-7-15(8-6-14)24-18-20-12(3)10-13(4)21-18;/h5-8,10-11,16H,9,19H2,1-4H3,(H,22,23);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride has a molecular weight of 380.95 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119700071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).