[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C24H21ClF3N3O3 — CID 10217670

About [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10217670) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
• PubChem CID: 10217670
• Molecular Formula: C24H21ClF3N3O3
• Molecular Weight: 491.90 g/mol
• Exact Mass: 491.12
• IUPAC Name: [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
• SMILES: CC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
• InChI: InChI=1S/C24H21ClF3N3O3/c1-12-20(30-21-16-7-5-4-6-14(16)10-19(21)34-13(2)32)23(33)31(3)22(29-12)17-9-8-15(11-18(17)25)24(26,27)28/h4-9,11,19,21,30H,10H2,1-3H3/t19-,21+/m0/s1
• InChIKey: KSDPVFCXXPNTAR-PZJWPPBQSA-N
• XLogP: 5.07
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.90
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10217670) is [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

What is the SMILES notation for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The canonical SMILES for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O.

What is the InChIKey of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The InChIKey is KSDPVFCXXPNTAR-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3/c1-12-20(30-21-16-7-5-4-6-14(16)10-19(21)34-13(2)32)23(33)31(3)22(29-12)17-9-8-15(11-18(17)25)24(26,27)28/h4-9,11,19,21,30H,10H2,1-3H3/t19-,21+/m0/s1.

What are the key properties of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 491.90 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10217670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).