4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine

C22H24F3N5O3S — CID 158566706

IUPAC4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C(C)C)cn3)ncn2)c1
InChIInChI=1S/C22H24F3N5O3S/c1-4-34(31,32)16-6-7-18(33-12-22(23,24)25)17(9-16)29-20-10-21(28-13-27-20)30-19-8-5-15(11-26-19)14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHROMNZTZLXGEKA-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.22
Rot. Bonds9

About 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine

4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine (PubChem CID 158566706) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
PubChem CID158566706
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C(C)C)cn3)ncn2)c1
InChIInChI=1S/C22H24F3N5O3S/c1-4-34(31,32)16-6-7-18(33-12-22(23,24)25)17(9-16)29-20-10-21(28-13-27-20)30-19-8-5-15(11-26-19)14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHROMNZTZLXGEKA-UHFFFAOYSA-N
XLogP5.22
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine (CID 158566706) is 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine is CCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(C(C)C)cn3)ncn2)c1.
What is the InChIKey of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine?
The InChIKey is HROMNZTZLXGEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-4-34(31,32)16-6-7-18(33-12-22(23,24)25)17(9-16)29-20-10-21(28-13-27-20)30-19-8-5-15(11-26-19)14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine?
4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine has a molecular weight of 495.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158566706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).