2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C25H36F3N5O2 — CID 44524022

IUPAC2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35N5.C2HF3O2/c1-5-28(15-9-14-27-12-7-6-8-13-27)22-17-20(4)24-23(26-22)25-21-11-10-18(2)16-19(21)3;3-2(4,5)1(6)7/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,24,25,26);(H,6,7)
InChIKeyWAGHNEVFRZSOQY-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.48
Rot. Bonds8

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

2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524022) has the molecular formula C25H36F3N5O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524022
Molecular FormulaC25H36F3N5O2
Molecular Weight495.59 g/mol
Exact Mass495.28
IUPAC Name2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35N5.C2HF3O2/c1-5-28(15-9-14-27-12-7-6-8-13-27)22-17-20(4)24-23(26-22)25-21-11-10-18(2)16-19(21)3;3-2(4,5)1(6)7/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,24,25,26);(H,6,7)
InChIKeyWAGHNEVFRZSOQY-UHFFFAOYSA-N
XLogP5.48
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524022) is 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is WAGHNEVFRZSOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5.C2HF3O2/c1-5-28(15-9-14-27-12-7-6-8-13-27)22-17-20(4)24-23(26-22)25-21-11-10-18(2)16-19(21)3;3-2(4,5)1(6)7/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,24,25,26);(H,6,7).
What are the key properties of 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 495.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-dimethylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).