2-N-(3,5-difluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C23H30F5N5O2 — CID 44524032

IUPAC2-N-(3,5-difluorophenyl)-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(Nc2cc(F)cc(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29F2N5.C2HF3O2/c1-3-28(11-7-10-27-8-5-4-6-9-27)20-12-16(2)24-21(26-20)25-19-14-17(22)13-18(23)15-19;3-2(4,5)1(6)7/h12-15H,3-11H2,1-2H3,(H,24,25,26);(H,6,7)
InChIKeyKDBIREXZWFHKPH-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.14
Rot. Bonds8

About 2-N-(3,5-difluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(3,5-difluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524032) has the molecular formula C23H30F5N5O2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-N-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524032
Molecular FormulaC23H30F5N5O2
Molecular Weight503.52 g/mol
Exact Mass503.23
IUPAC Name2-N-(3,5-difluorophenyl)-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(Nc2cc(F)cc(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29F2N5.C2HF3O2/c1-3-28(11-7-10-27-8-5-4-6-9-27)20-12-16(2)24-21(26-20)25-19-14-17(22)13-18(23)15-19;3-2(4,5)1(6)7/h12-15H,3-11H2,1-2H3,(H,24,25,26);(H,6,7)
InChIKeyKDBIREXZWFHKPH-UHFFFAOYSA-N
XLogP5.14
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
CID 921801
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenylurea
CID 44409911
4-N-ethyl-6-methyl-2-N-(4-methylphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44523986
2-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44523988
4-N-ethyl-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44523998
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
4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524002
4-N-ethyl-2-N-(3-fluoro-4-methylphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524006
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524010
2-N-(2,3-dihydro-1H-inden-5-yl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524018
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
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524032) is 2-N-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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(Nc2cc(F)cc(F)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(3,5-difluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is KDBIREXZWFHKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5.C2HF3O2/c1-3-28(11-7-10-27-8-5-4-6-9-27)20-12-16(2)24-21(26-20)25-19-14-17(22)13-18(23)15-19;3-2(4,5)1(6)7/h12-15H,3-11H2,1-2H3,(H,24,25,26);(H,6,7).
What are the key properties of 2-N-(3,5-difluorophenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-(3,5-difluorophenyl)-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 503.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-difluorophenyl)-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 44524032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).