3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

C23H24F3N5O3 — CID 44528082

IUPAC3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CNc1nccc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-16-7-5-6-8-17(16)15-24-21-23-13-11-19(26-21)22-14-12-20(27)25-18-9-3-2-4-10-18;3-2(4,5)1(6)7/h2-11,13H,12,14-15H2,1H3,(H,25,27)(H2,22,23,24,26);(H,6,7)
InChIKeyMOMCNCKCMPINHZ-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.47
Rot. Bonds8

About 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid

3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528082) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44528082
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CNc1nccc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-16-7-5-6-8-17(16)15-24-21-23-13-11-19(26-21)22-14-12-20(27)25-18-9-3-2-4-10-18;3-2(4,5)1(6)7/h2-11,13H,12,14-15H2,1H3,(H,25,27)(H2,22,23,24,26);(H,6,7)
InChIKeyMOMCNCKCMPINHZ-UHFFFAOYSA-N
XLogP4.47
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528082) is 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CNc1nccc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MOMCNCKCMPINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C2HF3O2/c1-16-7-5-6-8-17(16)15-24-21-23-13-11-19(26-21)22-14-12-20(27)25-18-9-3-2-4-10-18;3-2(4,5)1(6)7/h2-11,13H,12,14-15H2,1H3,(H,25,27)(H2,22,23,24,26);(H,6,7).
What are the key properties of 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).