1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

C21H19F6N7O — CID 122314643

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122314643) has the molecular formula C21H19F6N7O and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
• PubChem CID: 122314643
• Molecular Formula: C21H19F6N7O
• Molecular Weight: 499.42 g/mol
• Exact Mass: 499.16
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
• SMILES: Cc1ccnc(Nc2cc(NCCNC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncn2)c1
• InChI: InChI=1S/C21H19F6N7O/c1-12-2-3-28-17(6-12)34-18-10-16(31-11-32-18)29-4-5-30-19(35)33-15-8-13(20(22,23)24)7-14(9-15)21(25,26)27/h2-3,6-11H,4-5H2,1H3,(H2,30,33,35)(H2,28,29,31,32,34)
• InChIKey: STKWFRIQMRZWQG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.42
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (CID 122314643) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is Cc1ccnc(Nc2cc(NCCNC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncn2)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?

The InChIKey is STKWFRIQMRZWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N7O/c1-12-2-3-28-17(6-12)34-18-10-16(31-11-32-18)29-4-5-30-19(35)33-15-8-13(20(22,23)24)7-14(9-15)21(25,26)27/h2-3,6-11H,4-5H2,1H3,(H2,30,33,35)(H2,28,29,31,32,34).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 499.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122314643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).