1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C22H20F3N5O3S — CID 70274396

About 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 70274396) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 70274396
• Molecular Formula: C22H20F3N5O3S
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: Nc1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)n1
• InChI: InChI=1S/C22H20F3N5O3S/c23-22(24,25)13-27-20(31)28-15-8-6-14(7-9-15)19-29-17(12-18(26)30-19)21(10-11-21)34(32,33)16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H2,26,29,30)(H2,27,28,31)
• InChIKey: CJHTVBPBQLUFPA-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 127.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 70274396) is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Nc1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)n1.

What is the InChIKey of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is CJHTVBPBQLUFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)13-27-20(31)28-15-8-6-14(7-9-15)19-29-17(12-18(26)30-19)21(10-11-21)34(32,33)16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H2,26,29,30)(H2,27,28,31).

What are the key properties of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 491.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 70274396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).