N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine

C20H18F3N3O5S2 — CID 44532584

IUPACN,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O5S2/c1-32(27,28)15-7-3-13(4-8-15)17-11-24-19(26-18(17)31-12-20(21,22)23)25-14-5-9-16(10-6-14)33(2,29)30/h3-11H,12H2,1-2H3,(H,24,25,26)
InChIKeyJIAMRANUMNMXQV-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.64
Rot. Bonds7

About N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine

N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine (PubChem CID 44532584) has the molecular formula C20H18F3N3O5S2 and a molecular weight of 501.51 g/mol. Its IUPAC name is N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
PubChem CID44532584
Molecular FormulaC20H18F3N3O5S2
Molecular Weight501.51 g/mol
Exact Mass501.06
IUPAC NameN,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O5S2/c1-32(27,28)15-7-3-13(4-8-15)17-11-24-19(26-18(17)31-12-20(21,22)23)25-14-5-9-16(10-6-14)33(2,29)30/h3-11H,12H2,1-2H3,(H,24,25,26)
InChIKeyJIAMRANUMNMXQV-UHFFFAOYSA-N
XLogP3.64
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
The IUPAC name of N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine (CID 44532584) is N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine.
What is the SMILES notation for N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
The canonical SMILES for N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine is CS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(OCC(F)(F)F)n2)cc1.
What is the InChIKey of N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
The InChIKey is JIAMRANUMNMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S2/c1-32(27,28)15-7-3-13(4-8-15)17-11-24-19(26-18(17)31-12-20(21,22)23)25-14-5-9-16(10-6-14)33(2,29)30/h3-11H,12H2,1-2H3,(H,24,25,26).
What are the key properties of N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine?
N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine has a molecular weight of 501.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(4-methylsulfonylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine is sourced from PubChem (CID 44532584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).