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

C31H29F6N5O3 — CID 137365228

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

5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine (PubChem CID 137365228) has the molecular formula C31H29F6N5O3 and a molecular weight of 633.59 g/mol. Its IUPAC name is 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine.

Molecular Properties

• Compound Name: 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine
• PubChem CID: 137365228
• Molecular Formula: C31H29F6N5O3
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.22
• IUPAC Name: 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine
• SMILES: COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H29F6N5O3/c1-19-3-8-26(27(13-19)43-2)45-28-25(38-17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)18-39-29(41-28)40-23-4-6-24(7-5-23)42-9-11-44-12-10-42/h3-8,13-16,18,38H,9-12,17H2,1-2H3,(H,39,40,41)
• InChIKey: JTOVYVCXCKCACW-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 80.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine?

The IUPAC name of 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) is 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine.

What is the SMILES notation for 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine?

The canonical SMILES for 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine is COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine?

The InChIKey is JTOVYVCXCKCACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N5O3/c1-19-3-8-26(27(13-19)43-2)45-28-25(38-17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)18-39-29(41-28)40-23-4-6-24(7-5-23)42-9-11-44-12-10-42/h3-8,13-16,18,38H,9-12,17H2,1-2H3,(H,39,40,41).

What are the key properties of 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine?

5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine has a molecular weight of 633.59 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine is sourced from PubChem (CID 137365228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).