1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C22H21F4N5O2 — CID 69210075

About 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 69210075) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 69210075
• Molecular Formula: C22H21F4N5O2
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.16
• IUPAC Name: 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COCC(C)Nc1nccc(N(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2)n1
• InChI: InChI=1S/C22H21F4N5O2/c1-14(13-33-2)28-20-27-12-11-19(30-20)31(18-9-5-16(23)6-10-18)21(32)29-17-7-3-15(4-8-17)22(24,25)26/h3-12,14H,13H2,1-2H3,(H,29,32)(H,27,28,30)
• InChIKey: XCXLTPGCACJWPS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 69210075) is 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is COCC(C)Nc1nccc(N(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2)n1.

What is the InChIKey of 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is XCXLTPGCACJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-14(13-33-2)28-20-27-12-11-19(30-20)31(18-9-5-16(23)6-10-18)21(32)29-17-7-3-15(4-8-17)22(24,25)26/h3-12,14H,13H2,1-2H3,(H,29,32)(H,27,28,30).

What are the key properties of 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 463.44 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69210075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).