N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C27H28F6N6O — CID 175754151

About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175754151) has the molecular formula C27H28F6N6O and a molecular weight of 566.55 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 175754151
• Molecular Formula: C27H28F6N6O
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.22
• IUPAC Name: N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CN1CCN(Cc2cc(Nc3ncc(C(F)(F)F)c(N4OCCC4c4ccccc4)n3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H28F6N6O/c1-37-8-10-38(11-9-37)17-18-13-20(26(28,29)30)15-21(14-18)35-25-34-16-22(27(31,32)33)24(36-25)39-23(7-12-40-39)19-5-3-2-4-6-19/h2-6,13-16,23H,7-12,17H2,1H3,(H,34,35,36)
• InChIKey: NILPQCYVBDHUIY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175754151) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCN(Cc2cc(Nc3ncc(C(F)(F)F)c(N4OCCC4c4ccccc4)n3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is NILPQCYVBDHUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N6O/c1-37-8-10-38(11-9-37)17-18-13-20(26(28,29)30)15-21(14-18)35-25-34-16-22(27(31,32)33)24(36-25)39-23(7-12-40-39)19-5-3-2-4-6-19/h2-6,13-16,23H,7-12,17H2,1H3,(H,34,35,36).

What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 566.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175754151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).