N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine

C29H36F7N7O2 — CID 160738074

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine (PubChem CID 160738074) has the molecular formula C29H36F7N7O2 and a molecular weight of 647.64 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine
• PubChem CID: 160738074
• Molecular Formula: C29H36F7N7O2
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.28
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCN.CN(C)CCNc1ncc(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(F)cc2)n1
• InChI: InChI=1S/C25H24F7N5O2.C4H12N2/c1-36(2)9-8-33-23-34-13-20(21(35-23)39-19-6-4-18(26)5-7-19)22(38)37(3)14-15-10-16(24(27,28)29)12-17(11-15)25(30,31)32;1-6(2)4-3-5/h4-7,10-13H,8-9,14H2,1-3H3,(H,33,34,35);3-5H2,1-2H3
• InChIKey: RVFCYGWKYIKJMS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine (CID 160738074) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine is CN(C)CCN.CN(C)CCNc1ncc(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(F)cc2)n1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine?

The InChIKey is RVFCYGWKYIKJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7N5O2.C4H12N2/c1-36(2)9-8-33-23-34-13-20(21(35-23)39-19-6-4-18(26)5-7-19)22(38)37(3)14-15-10-16(24(27,28)29)12-17(11-15)25(30,31)32;1-6(2)4-3-5/h4-7,10-13H,8-9,14H2,1-3H3,(H,33,34,35);3-5H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine has a molecular weight of 647.64 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 160738074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).