5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine

C16H19N5O2S — CID 68641051

IUPAC5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine
SMILESCS(=O)(=O)c1nc(N)nc(-c2ccccc2)c1N1CC2CC1CN2
InChIInChI=1S/C16H19N5O2S/c1-24(22,23)15-14(21-9-11-7-12(21)8-18-11)13(19-16(17)20-15)10-5-3-2-4-6-10/h2-6,11-12,18H,7-9H2,1H3,(H2,17,19,20)
InChIKeyRTDPTTMPHLRLMY-UHFFFAOYSA-N
MW345.43 g/mol
LogP0.68
Rot. Bonds3

About 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine

5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine (PubChem CID 68641051) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine
PubChem CID68641051
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine
SMILESCS(=O)(=O)c1nc(N)nc(-c2ccccc2)c1N1CC2CC1CN2
InChIInChI=1S/C16H19N5O2S/c1-24(22,23)15-14(21-9-11-7-12(21)8-18-11)13(19-16(17)20-15)10-5-3-2-4-6-10/h2-6,11-12,18H,7-9H2,1H3,(H2,17,19,20)
InChIKeyRTDPTTMPHLRLMY-UHFFFAOYSA-N
XLogP0.68
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine?
The IUPAC name of 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine (CID 68641051) is 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine?
The canonical SMILES for 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine is CS(=O)(=O)c1nc(N)nc(-c2ccccc2)c1N1CC2CC1CN2.
What is the InChIKey of 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine?
The InChIKey is RTDPTTMPHLRLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-24(22,23)15-14(21-9-11-7-12(21)8-18-11)13(19-16(17)20-15)10-5-3-2-4-6-10/h2-6,11-12,18H,7-9H2,1H3,(H2,17,19,20).
What are the key properties of 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine?
5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine has a molecular weight of 345.43 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylsulfonyl-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 68641051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).