4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C24H31F6N5O3 — CID 44523990

IUPAC4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2cccc(OC(F)(F)F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30F3N5O.C2HF3O2/c1-3-30(14-8-13-29-11-5-4-6-12-29)20-15-17(2)26-21(28-20)27-18-9-7-10-19(16-18)31-22(23,24)25;3-2(4,5)1(6)7/h7,9-10,15-16H,3-6,8,11-14H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyXTKVZCOTHNADLK-UHFFFAOYSA-N
MW551.53 g/mol
LogP5.76
Rot. Bonds9

About 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44523990) has the molecular formula C24H31F6N5O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44523990
Molecular FormulaC24H31F6N5O3
Molecular Weight551.53 g/mol
Exact Mass551.23
IUPAC Name4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2cccc(OC(F)(F)F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30F3N5O.C2HF3O2/c1-3-30(14-8-13-29-11-5-4-6-12-29)20-15-17(2)26-21(28-20)27-18-9-7-10-19(16-18)31-22(23,24)25;3-2(4,5)1(6)7/h7,9-10,15-16H,3-6,8,11-14H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyXTKVZCOTHNADLK-UHFFFAOYSA-N
XLogP5.76
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44523990) is 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2cccc(OC(F)(F)F)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is XTKVZCOTHNADLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O.C2HF3O2/c1-3-30(14-8-13-29-11-5-4-6-12-29)20-15-17(2)26-21(28-20)27-18-9-7-10-19(16-18)31-22(23,24)25;3-2(4,5)1(6)7/h7,9-10,15-16H,3-6,8,11-14H2,1-2H3,(H,26,27,28);(H,6,7).
What are the key properties of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 551.53 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).