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

C23H24F3N5O — CID 117086627

IUPAC6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C23H24F3N5O/c1-16-13-21(27-15-17-3-2-4-18(14-17)23(24,25)26)30-22(28-16)29-19-5-7-20(8-6-19)31-9-11-32-12-10-31/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28,29,30)
InChIKeyHHLISBJBRBWLLR-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.00
Rot. Bonds6

About 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 117086627) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID117086627
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C23H24F3N5O/c1-16-13-21(27-15-17-3-2-4-18(14-17)23(24,25)26)30-22(28-16)29-19-5-7-20(8-6-19)31-9-11-32-12-10-31/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28,29,30)
InChIKeyHHLISBJBRBWLLR-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 117086627) is 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Cc1cc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HHLISBJBRBWLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-16-13-21(27-15-17-3-2-4-18(14-17)23(24,25)26)30-22(28-16)29-19-5-7-20(8-6-19)31-9-11-32-12-10-31/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28,29,30).
What are the key properties of 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
6-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 6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117086627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).