2-benzylsulfanylpyrimidine-4,6-diamine

C11H12N4S — CID 675042

IUPAC2-benzylsulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C11H12N4S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
InChIKeyDAZJCNWHHPUGCC-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.93
Rot. Bonds3

About 2-benzylsulfanylpyrimidine-4,6-diamine

2-benzylsulfanylpyrimidine-4,6-diamine (PubChem CID 675042) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-benzylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-benzylsulfanylpyrimidine-4,6-diamine
PubChem CID675042
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name2-benzylsulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccccc2)n1
InChIInChI=1S/C11H12N4S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
InChIKeyDAZJCNWHHPUGCC-UHFFFAOYSA-N
XLogP1.93
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
6-Benzyl-2-(o-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861690
6-Benzyl-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861691
6-Benzyl-2-phenethylsulfanyl-pyrimidin-4-amine
CID 46889064
6-(Benzylsulfanyl)pyrimidine-2,4-diamine
CID 235894
6-Benzyl-2-(benzylsulfanyl)pyrimidin-4-amine
CID 46889062
6-Benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
CID 46889090
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
2-Phenethylsulfanyl-pyrimidine-4,6-diamine
CID 864478
4-(((4,6-Diaminopyrimidin-2-yl)thio)methyl)benzonitrile
CID 864773
2-(4,6-Diamino-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 1094282
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-benzylsulfanylpyrimidine-4,6-diamine (CID 675042) is 2-benzylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-benzylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-benzylsulfanylpyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanylpyrimidine-4,6-diamine?
The InChIKey is DAZJCNWHHPUGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15).
What are the key properties of 2-benzylsulfanylpyrimidine-4,6-diamine?
2-benzylsulfanylpyrimidine-4,6-diamine has a molecular weight of 232.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 675042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).