2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine

C12H18N4S — CID 79551448

IUPAC2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCC2CC3CCC2C3)n1
InChIInChI=1S/C12H18N4S/c13-10-5-11(14)16-12(15-10)17-6-9-4-7-1-2-8(9)3-7/h5,7-9H,1-4,6H2,(H4,13,14,15,16)
InChIKeyGTDIAMLPRCBMKI-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.17
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine

2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine (PubChem CID 79551448) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine
PubChem CID79551448
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCC2CC3CCC2C3)n1
InChIInChI=1S/C12H18N4S/c13-10-5-11(14)16-12(15-10)17-6-9-4-7-1-2-8(9)3-7/h5,7-9H,1-4,6H2,(H4,13,14,15,16)
InChIKeyGTDIAMLPRCBMKI-UHFFFAOYSA-N
XLogP2.17
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine (CID 79551448) is 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine is Nc1cc(N)nc(SCC2CC3CCC2C3)n1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine?
The InChIKey is GTDIAMLPRCBMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c13-10-5-11(14)16-12(15-10)17-6-9-4-7-1-2-8(9)3-7/h5,7-9H,1-4,6H2,(H4,13,14,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine?
2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine has a molecular weight of 250.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 79551448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).