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'}

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Related Compounds

5-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117092137
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117089102
N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]phthalazin-1-amine
CID 164617608
5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine
CID 137365228
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122326135

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).