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

C24H34F3N5O3 — CID 44523992

IUPAC4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(OC)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N5O.C2HF3O2/c1-4-27(16-8-15-26-13-6-5-7-14-26)21-17-18(2)23-22(25-21)24-19-9-11-20(28-3)12-10-19;3-2(4,5)1(6)7/h9-12,17H,4-8,13-16H2,1-3H3,(H,23,24,25);(H,6,7)
InChIKeyKFJZRVNRDKUAOK-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.87
Rot. Bonds9

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

4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44523992) has the molecular formula C24H34F3N5O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID44523992
Molecular FormulaC24H34F3N5O3
Molecular Weight497.56 g/mol
Exact Mass497.26
IUPAC Name4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(OC)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N5O.C2HF3O2/c1-4-27(16-8-15-26-13-6-5-7-14-26)21-17-18(2)23-22(25-21)24-19-9-11-20(28-3)12-10-19;3-2(4,5)1(6)7/h9-12,17H,4-8,13-16H2,1-3H3,(H,23,24,25);(H,6,7)
InChIKeyKFJZRVNRDKUAOK-UHFFFAOYSA-N
XLogP4.87
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44523992) is 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(OC)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is KFJZRVNRDKUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.C2HF3O2/c1-4-27(16-8-15-26-13-6-5-7-14-26)21-17-18(2)23-22(25-21)24-19-9-11-20(28-3)12-10-19;3-2(4,5)1(6)7/h9-12,17H,4-8,13-16H2,1-3H3,(H,23,24,25);(H,6,7).
What are the key properties of 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 497.56 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(4-methoxyphenyl)-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).