N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide

C18H23ClN4OS — CID 91640187

IUPACN-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4OS/c1-12-9-13(2)22-18(21-12)23-16(7-8-25-3)17(24)20-11-14-5-4-6-15(19)10-14/h4-6,9-10,16H,7-8,11H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyALYGLHIOMIHSCA-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.60
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide

N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide (PubChem CID 91640187) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
PubChem CID91640187
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4OS/c1-12-9-13(2)22-18(21-12)23-16(7-8-25-3)17(24)20-11-14-5-4-6-15(19)10-14/h4-6,9-10,16H,7-8,11H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyALYGLHIOMIHSCA-UHFFFAOYSA-N
XLogP3.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 2400618
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 97263701
N-cyclopentyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 71703934
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 99807122
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
CID 136699002
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91639743
3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
CID 108767626
(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 94825011
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutanamide
CID 70795299

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide (CID 91640187) is N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide is CSCCC(Nc1nc(C)cc(C)n1)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
The InChIKey is ALYGLHIOMIHSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-12-9-13(2)22-18(21-12)23-16(7-8-25-3)17(24)20-11-14-5-4-6-15(19)10-14/h4-6,9-10,16H,7-8,11H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide?
N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide has a molecular weight of 378.93 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 91640187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).