5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine

C18H17F3N6O2S — CID 135350837

IUPAC5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(S(=O)(=O)C(F)(F)F)ccc1-c1cnc(N)nc1NCc1ncccn1
InChIInChI=1S/C18H17F3N6O2S/c1-2-11-8-12(30(28,29)18(19,20)21)4-5-13(11)14-9-26-17(22)27-16(14)25-10-15-23-6-3-7-24-15/h3-9H,2,10H2,1H3,(H3,22,25,26,27)
InChIKeyVPTAAERRJDVXJP-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.98
Rot. Bonds6

About 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine

5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 135350837) has the molecular formula C18H17F3N6O2S and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID135350837
Molecular FormulaC18H17F3N6O2S
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(S(=O)(=O)C(F)(F)F)ccc1-c1cnc(N)nc1NCc1ncccn1
InChIInChI=1S/C18H17F3N6O2S/c1-2-11-8-12(30(28,29)18(19,20)21)4-5-13(11)14-9-26-17(22)27-16(14)25-10-15-23-6-3-7-24-15/h3-9H,2,10H2,1H3,(H3,22,25,26,27)
InChIKeyVPTAAERRJDVXJP-UHFFFAOYSA-N
XLogP2.98
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine (CID 135350837) is 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine is CCc1cc(S(=O)(=O)C(F)(F)F)ccc1-c1cnc(N)nc1NCc1ncccn1.
What is the InChIKey of 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is VPTAAERRJDVXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2S/c1-2-11-8-12(30(28,29)18(19,20)21)4-5-13(11)14-9-26-17(22)27-16(14)25-10-15-23-6-3-7-24-15/h3-9H,2,10H2,1H3,(H3,22,25,26,27).
What are the key properties of 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine?
5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 438.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-4-(trifluoromethylsulfonyl)phenyl]-4-N-(pyrimidin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135350837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).