1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea

C15H20F2N8O — CID 178147100

About 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea

1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea (PubChem CID 178147100) has the molecular formula C15H20F2N8O and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea
• PubChem CID: 178147100
• Molecular Formula: C15H20F2N8O
• Molecular Weight: 366.38 g/mol
• Exact Mass: 366.17
• IUPAC Name: 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea
• SMILES: CNc1ccnc(N2CCC(F)(F)C(N(C)C(=O)Nc3ncc[nH]3)C2)n1
• InChI: InChI=1S/C15H20F2N8O/c1-18-11-3-5-21-13(22-11)25-8-4-15(16,17)10(9-25)24(2)14(26)23-12-19-6-7-20-12/h3,5-7,10H,4,8-9H2,1-2H3,(H,18,21,22)(H2,19,20,23,26)
• InChIKey: FZACBVKTENMCLE-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.38
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea?

The IUPAC name of 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea (CID 178147100) is 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea.

What is the SMILES notation for 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea?

The canonical SMILES for 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea is CNc1ccnc(N2CCC(F)(F)C(N(C)C(=O)Nc3ncc[nH]3)C2)n1.

What is the InChIKey of 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea?

The InChIKey is FZACBVKTENMCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N8O/c1-18-11-3-5-21-13(22-11)25-8-4-15(16,17)10(9-25)24(2)14(26)23-12-19-6-7-20-12/h3,5-7,10H,4,8-9H2,1-2H3,(H,18,21,22)(H2,19,20,23,26).

What are the key properties of 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea?

1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea has a molecular weight of 366.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea is sourced from PubChem (CID 178147100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).