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

C25H33F6N5O2 — CID 44524020

IUPAC4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2C(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32F3N5.C2HF3O2/c1-4-31(14-8-13-30-11-6-5-7-12-30)21-16-18(3)27-22(29-21)28-20-10-9-17(2)15-19(20)23(24,25)26;3-2(4,5)1(6)7/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,27,28,29);(H,6,7)
InChIKeyBWTPNFZSRHFTRM-UHFFFAOYSA-N
MW549.56 g/mol
LogP6.19
Rot. Bonds8

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

4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524020) has the molecular formula C25H33F6N5O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524020
Molecular FormulaC25H33F6N5O2
Molecular Weight549.56 g/mol
Exact Mass549.25
IUPAC Name4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2C(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32F3N5.C2HF3O2/c1-4-31(14-8-13-30-11-6-5-7-12-30)21-16-18(3)27-22(29-21)28-20-10-9-17(2)15-19(20)23(24,25)26;3-2(4,5)1(6)7/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,27,28,29);(H,6,7)
InChIKeyBWTPNFZSRHFTRM-UHFFFAOYSA-N
XLogP6.19
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524020) is 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2C(F)(F)F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BWTPNFZSRHFTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5.C2HF3O2/c1-4-31(14-8-13-30-11-6-5-7-12-30)21-16-18(3)27-22(29-21)28-20-10-9-17(2)15-19(20)23(24,25)26;3-2(4,5)1(6)7/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,27,28,29);(H,6,7).
What are the key properties of 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 549.56 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-methyl-2-N-[4-methyl-2-(trifluoromethyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).