6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

C16H18ClN3O3S — CID 27994620

IUPAC6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@@H](SCc1ccc(Cl)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H18ClN3O3S/c1-9(24-8-10-4-6-11(17)7-5-10)13(21)12-14(18)19(2)16(23)20(3)15(12)22/h4-7,9H,8,18H2,1-3H3/t9-/m1/s1
InChIKeyLEJGACYDDOGQNJ-SECBINFHSA-N
MW367.86 g/mol
LogP1.82
Rot. Bonds5

About 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 27994620) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID27994620
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@@H](SCc1ccc(Cl)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H18ClN3O3S/c1-9(24-8-10-4-6-11(17)7-5-10)13(21)12-14(18)19(2)16(23)20(3)15(12)22/h4-7,9H,8,18H2,1-3H3/t9-/m1/s1
InChIKeyLEJGACYDDOGQNJ-SECBINFHSA-N
XLogP1.82
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-5-[(2R)-2-(4-fluorophenyl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27171786
6-amino-1,3-dimethyl-5-[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]pyrimidine-2,4-dione
CID 40803849
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
6-amino-5-[2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 51168283
6-amino-1,3-dimethyl-5-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 40918284
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2480804
6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 42973814
6-amino-5-[2-(2,4-dichlorophenoxy)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2479912
N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide
CID 40799323
6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46815004

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 27994620) is 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is C[C@@H](SCc1ccc(Cl)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is LEJGACYDDOGQNJ-SECBINFHSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-9(24-8-10-4-6-11(17)7-5-10)13(21)12-14(18)19(2)16(23)20(3)15(12)22/h4-7,9H,8,18H2,1-3H3/t9-/m1/s1.
What are the key properties of 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 367.86 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 27994620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).