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

C23H30BrF4N5O2 — CID 44523988

IUPAC2-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
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Br)cc2F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29BrFN5.C2HF3O2/c1-3-28(13-7-12-27-10-5-4-6-11-27)20-14-16(2)24-21(26-20)25-19-9-8-17(22)15-18(19)23;3-2(4,5)1(6)7/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,24,25,26);(H,6,7)
InChIKeyNDWDJALZFBZGHA-UHFFFAOYSA-N
MW564.42 g/mol
LogP5.77
Rot. Bonds8

About 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

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 (PubChem CID 44523988) has the molecular formula C23H30BrF4N5O2 and a molecular weight of 564.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID44523988
Molecular FormulaC23H30BrF4N5O2
Molecular Weight564.42 g/mol
Exact Mass563.15
IUPAC Name2-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
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Br)cc2F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29BrFN5.C2HF3O2/c1-3-28(13-7-12-27-10-5-4-6-11-27)20-14-16(2)24-21(26-20)25-19-9-8-17(22)15-18(19)23;3-2(4,5)1(6)7/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,24,25,26);(H,6,7)
InChIKeyNDWDJALZFBZGHA-UHFFFAOYSA-N
XLogP5.77
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Br)cc2F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NDWDJALZFBZGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrFN5.C2HF3O2/c1-3-28(13-7-12-27-10-5-4-6-11-27)20-14-16(2)24-21(26-20)25-19-9-8-17(22)15-18(19)23;3-2(4,5)1(6)7/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,24,25,26);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 564.42 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44523988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).