2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine

C17H17N5S — CID 72908843

IUPAC2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCc2ccccn2)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H17N5S/c18-15-10-16(20-11-14-8-4-5-9-19-14)22-17(21-15)23-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H3,18,20,21,22)
InChIKeyCLBJZDSMTXBQNY-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.36
Rot. Bonds6

About 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine

2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 72908843) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID72908843
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCc2ccccn2)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H17N5S/c18-15-10-16(20-11-14-8-4-5-9-19-14)22-17(21-15)23-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H3,18,20,21,22)
InChIKeyCLBJZDSMTXBQNY-UHFFFAOYSA-N
XLogP3.36
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-6-methyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112915471
6-chloro-2-N-(pyridin-2-ylmethyl)pyridine-2,4-diamine
CID 104923669
2-methylsulfanyl-6-N-propyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 80778062
4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 80777882
2-N-(pyridin-2-ylmethyl)pyrazine-2,5-diamine
CID 80652586
6-N-propyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 80777060
2-N,4-N-dibenzylpyrimidine-2,4,6-triamine
CID 100996925
2,6-diphenyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 59340687
6-methyl-4-N-(2-phenylethyl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919252
6-methyl-2-N-phenyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919143
N-(benzylsulfanylmethyl)-1-pyridin-2-ylmethanamine
CID 102049731
4-N-benzyl-4-N,2-dimethyl-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112872175

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine (CID 72908843) is 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine is Nc1cc(NCc2ccccn2)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is CLBJZDSMTXBQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c18-15-10-16(20-11-14-8-4-5-9-19-14)22-17(21-15)23-12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H3,18,20,21,22).
What are the key properties of 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 323.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 72908843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).