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

C26H38F3N5O2 — CID 44524000

IUPAC4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCCc1ccccc1Nc1nc(C)cc(N(CC)CCCN2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37N5.C2HF3O2/c1-4-12-21-13-7-8-14-22(21)26-24-25-20(3)19-23(27-24)29(5-2)18-11-17-28-15-9-6-10-16-28;3-2(4,5)1(6)7/h7-8,13-14,19H,4-6,9-12,15-18H2,1-3H3,(H,25,26,27);(H,6,7)
InChIKeyIUHUYPSMFCFNAD-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.82
Rot. Bonds10

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

4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524000) has the molecular formula C26H38F3N5O2 and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)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-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524000
Molecular FormulaC26H38F3N5O2
Molecular Weight509.62 g/mol
Exact Mass509.30
IUPAC Name4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCCc1ccccc1Nc1nc(C)cc(N(CC)CCCN2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37N5.C2HF3O2/c1-4-12-21-13-7-8-14-22(21)26-24-25-20(3)19-23(27-24)29(5-2)18-11-17-28-15-9-6-10-16-28;3-2(4,5)1(6)7/h7-8,13-14,19H,4-6,9-12,15-18H2,1-3H3,(H,25,26,27);(H,6,7)
InChIKeyIUHUYPSMFCFNAD-UHFFFAOYSA-N
XLogP5.82
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.82
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-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)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-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524000) is 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)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-(2-propylphenyl)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-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCCc1ccccc1Nc1nc(C)cc(N(CC)CCCN2CCCCC2)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-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is IUHUYPSMFCFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5.C2HF3O2/c1-4-12-21-13-7-8-14-22(21)26-24-25-20(3)19-23(27-24)29(5-2)18-11-17-28-15-9-6-10-16-28;3-2(4,5)1(6)7/h7-8,13-14,19H,4-6,9-12,15-18H2,1-3H3,(H,25,26,27);(H,6,7).
What are the key properties of 4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 509.62 g/mol, XLogP of 5.82, 10 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-4-N-(3-piperidin-1-ylpropyl)-2-N-(2-propylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).