(6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

C22H19BrF3N3O2 — CID 41059839

About (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

(6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 41059839) has the molecular formula C22H19BrF3N3O2 and a molecular weight of 494.31 g/mol. Its IUPAC name is (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 41059839
• Molecular Formula: C22H19BrF3N3O2
• Molecular Weight: 494.31 g/mol
• Exact Mass: 493.06
• IUPAC Name: (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2Br)NC(=O)N1C1CC1
• InChI: InChI=1S/C22H19BrF3N3O2/c1-12-18(20(30)27-17-9-5-3-7-15(17)22(24,25)26)19(14-6-2-4-8-16(14)23)28-21(31)29(12)13-10-11-13/h2-9,13,19H,10-11H2,1H3,(H,27,30)(H,28,31)/t19-/m1/s1
• InChIKey: FWAZHMCBIICDBI-LJQANCHMSA-N
• XLogP: 5.61
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.31
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (CID 41059839) is (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

The canonical SMILES for (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2Br)NC(=O)N1C1CC1.

What is the InChIKey of (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

The InChIKey is FWAZHMCBIICDBI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19BrF3N3O2/c1-12-18(20(30)27-17-9-5-3-7-15(17)22(24,25)26)19(14-6-2-4-8-16(14)23)28-21(31)29(12)13-10-11-13/h2-9,13,19H,10-11H2,1H3,(H,27,30)(H,28,31)/t19-/m1/s1.

What are the key properties of (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?

(6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 494.31 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2-bromophenyl)-3-cyclopropyl-4-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 41059839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).