6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one

C14H18N4OS — CID 54613331

IUPAC6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(N)c(CNCc2ccccc2)c(=O)n1C
InChIInChI=1S/C14H18N4OS/c1-18-13(19)11(12(15)17-14(18)20-2)9-16-8-10-6-4-3-5-7-10/h3-7,16H,8-9,15H2,1-2H3
InChIKeyWWRVWUDJASXCJG-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.37
Rot. Bonds5

About 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one

6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 54613331) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID54613331
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(N)c(CNCc2ccccc2)c(=O)n1C
InChIInChI=1S/C14H18N4OS/c1-18-13(19)11(12(15)17-14(18)20-2)9-16-8-10-6-4-3-5-7-10/h3-7,16H,8-9,15H2,1-2H3
InChIKeyWWRVWUDJASXCJG-UHFFFAOYSA-N
XLogP1.37
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 54613331) is 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is CSc1nc(N)c(CNCc2ccccc2)c(=O)n1C.
What is the InChIKey of 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is WWRVWUDJASXCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-18-13(19)11(12(15)17-14(18)20-2)9-16-8-10-6-4-3-5-7-10/h3-7,16H,8-9,15H2,1-2H3.
What are the key properties of 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 290.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 54613331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).