5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine

C15H14N4S — CID 516693

IUPAC5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(CSc2ccc3ccccc3c2)c(N)n1
InChIInChI=1S/C15H14N4S/c16-14-12(8-18-15(17)19-14)9-20-13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,16,17,18,19)
InChIKeyCWBULLIIEUGLCN-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.09
Rot. Bonds3

About 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine

5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine (PubChem CID 516693) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine
PubChem CID516693
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(CSc2ccc3ccccc3c2)c(N)n1
InChIInChI=1S/C15H14N4S/c16-14-12(8-18-15(17)19-14)9-20-13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,16,17,18,19)
InChIKeyCWBULLIIEUGLCN-UHFFFAOYSA-N
XLogP3.09
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine (CID 516693) is 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine is Nc1ncc(CSc2ccc3ccccc3c2)c(N)n1.
What is the InChIKey of 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
The InChIKey is CWBULLIIEUGLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c16-14-12(8-18-15(17)19-14)9-20-13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H4,16,17,18,19).
What are the key properties of 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine has a molecular weight of 282.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-2-ylsulfanylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 516693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).