5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine

C12H11N5OS — CID 46888289

IUPAC5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(CSc2nc3ccccc3o2)c(N)n1
InChIInChI=1S/C12H11N5OS/c13-10-7(5-15-11(14)17-10)6-19-12-16-8-3-1-2-4-9(8)18-12/h1-5H,6H2,(H4,13,14,15,17)
InChIKeyNMGHQOQJIXHTTF-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.07
Rot. Bonds3

About 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine

5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine (PubChem CID 46888289) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine
PubChem CID46888289
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(CSc2nc3ccccc3o2)c(N)n1
InChIInChI=1S/C12H11N5OS/c13-10-7(5-15-11(14)17-10)6-19-12-16-8-3-1-2-4-9(8)18-12/h1-5H,6H2,(H4,13,14,15,17)
InChIKeyNMGHQOQJIXHTTF-UHFFFAOYSA-N
XLogP2.07
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine (CID 46888289) is 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine is Nc1ncc(CSc2nc3ccccc3o2)c(N)n1.
What is the InChIKey of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
The InChIKey is NMGHQOQJIXHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c13-10-7(5-15-11(14)17-10)6-19-12-16-8-3-1-2-4-9(8)18-12/h1-5H,6H2,(H4,13,14,15,17).
What are the key properties of 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine?
5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine has a molecular weight of 273.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-ylsulfanylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46888289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).