6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine

C20H20F3N5O2S — CID 11546904

IUPAC6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-2-16-17(18(24)28-19(25)27-16)13-5-7-14(8-6-13)26-11-12-3-9-15(10-4-12)31(29,30)20(21,22)23/h3-10,26H,2,11H2,1H3,(H4,24,25,27,28)
InChIKeyGNKWFVBWMRYDNB-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.78
Rot. Bonds6

About 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine

6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 11546904) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID11546904
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-2-16-17(18(24)28-19(25)27-16)13-5-7-14(8-6-13)26-11-12-3-9-15(10-4-12)31(29,30)20(21,22)23/h3-10,26H,2,11H2,1H3,(H4,24,25,27,28)
InChIKeyGNKWFVBWMRYDNB-UHFFFAOYSA-N
XLogP3.78
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine (CID 11546904) is 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is GNKWFVBWMRYDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-2-16-17(18(24)28-19(25)27-16)13-5-7-14(8-6-13)26-11-12-3-9-15(10-4-12)31(29,30)20(21,22)23/h3-10,26H,2,11H2,1H3,(H4,24,25,27,28).
What are the key properties of 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 451.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11546904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).