5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C23H24F3N5O — CID 117086891

IUPAC5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N5O/c1-16-14-28-22(29-19-5-7-20(8-6-19)31-9-11-32-12-10-31)30-21(16)27-15-17-3-2-4-18(13-17)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28,29,30)
InChIKeyCXWPZBDFZQVBDP-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.00
Rot. Bonds6

About 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 117086891) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID117086891
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N5O/c1-16-14-28-22(29-19-5-7-20(8-6-19)31-9-11-32-12-10-31)30-21(16)27-15-17-3-2-4-18(13-17)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28,29,30)
InChIKeyCXWPZBDFZQVBDP-UHFFFAOYSA-N
XLogP5.00
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 117086891) is 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is CXWPZBDFZQVBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-16-14-28-22(29-19-5-7-20(8-6-19)31-9-11-32-12-10-31)30-21(16)27-15-17-3-2-4-18(13-17)23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28,29,30).
What are the key properties of 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 443.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117086891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).