1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C20H18F3N5O3 — CID 89492770

About 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 89492770) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 89492770
• Molecular Formula: C20H18F3N5O3
• Molecular Weight: 433.39 g/mol
• Exact Mass: 433.14
• IUPAC Name: 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1cc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)ccc1CN
• InChI: InChI=1S/C20H18F3N5O3/c1-11-8-12(6-7-13(11)9-24)14-10-25-18(27-17(14)29)28-19(30)26-15-4-2-3-5-16(15)31-20(21,22)23/h2-8,10H,9,24H2,1H3,(H3,25,26,27,28,29,30)
• InChIKey: JEQVGWDGOUYTMN-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 122.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 89492770) is 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is Cc1cc(-c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)ccc1CN.

What is the InChIKey of 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is JEQVGWDGOUYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-11-8-12(6-7-13(11)9-24)14-10-25-18(27-17(14)29)28-19(30)26-15-4-2-3-5-16(15)31-20(21,22)23/h2-8,10H,9,24H2,1H3,(H3,25,26,27,28,29,30).

What are the key properties of 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 433.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(aminomethyl)-3-methylphenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 89492770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).