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

C29H36F3N5O3 — CID 44523984

IUPAC4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Oc3ccccc3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O.C2HF3O2/c1-3-32(20-10-19-31-17-8-5-9-18-31)26-21-22(2)28-27(30-26)29-23-13-15-25(16-14-23)33-24-11-6-4-7-12-24;3-2(4,5)1(6)7/h4,6-7,11-16,21H,3,5,8-10,17-20H2,1-2H3,(H,28,29,30);(H,6,7)
InChIKeyBXIJUQXHORUEKB-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.66
Rot. Bonds10

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

4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44523984) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-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-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44523984
Molecular FormulaC29H36F3N5O3
Molecular Weight559.63 g/mol
Exact Mass559.28
IUPAC Name4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Oc3ccccc3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O.C2HF3O2/c1-3-32(20-10-19-31-17-8-5-9-18-31)26-21-22(2)28-27(30-26)29-23-13-15-25(16-14-23)33-24-11-6-4-7-12-24;3-2(4,5)1(6)7/h4,6-7,11-16,21H,3,5,8-10,17-20H2,1-2H3,(H,28,29,30);(H,6,7)
InChIKeyBXIJUQXHORUEKB-UHFFFAOYSA-N
XLogP6.66
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-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-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44523984) is 4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-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-phenoxyphenyl)-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-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Oc3ccccc3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BXIJUQXHORUEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O.C2HF3O2/c1-3-32(20-10-19-31-17-8-5-9-18-31)26-21-22(2)28-27(30-26)29-23-13-15-25(16-14-23)33-24-11-6-4-7-12-24;3-2(4,5)1(6)7/h4,6-7,11-16,21H,3,5,8-10,17-20H2,1-2H3,(H,28,29,30);(H,6,7).
What are the key properties of 4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 559.63 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-methyl-2-N-(4-phenoxyphenyl)-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).