4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine

C12H14N4S — CID 130154555

IUPAC4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine
SMILESCSc1ncnc(NCc2ccccc2)c1N
InChIInChI=1S/C12H14N4S/c1-17-12-10(13)11(15-8-16-12)14-7-9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,15,16)
InChIKeyBPQODCIXFDXEFM-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.39
Rot. Bonds4

About 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine

4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine (PubChem CID 130154555) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine
PubChem CID130154555
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine
SMILESCSc1ncnc(NCc2ccccc2)c1N
InChIInChI=1S/C12H14N4S/c1-17-12-10(13)11(15-8-16-12)14-7-9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,15,16)
InChIKeyBPQODCIXFDXEFM-UHFFFAOYSA-N
XLogP2.39
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-benzyl-4-N-(6-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22542276
4-N-benzyl-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19136176
4-N-[(4-methylphenyl)methyl]-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138067
4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539666
4-N-benzyl-6-(2-methoxyethoxy)pyrimidine-4,5-diamine
CID 82455310
6-N-benzyl-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135747
6-N-benzyl-4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19136168
6-N-benzyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544898
4-N,4-N-dibenzyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19136416
6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546566
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19136157

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine (CID 130154555) is 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine is CSc1ncnc(NCc2ccccc2)c1N.
What is the InChIKey of 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine?
The InChIKey is BPQODCIXFDXEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-17-12-10(13)11(15-8-16-12)14-7-9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,15,16).
What are the key properties of 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine?
4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine has a molecular weight of 246.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-methylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 130154555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).