[(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 58606709

IUPAC[(2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=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
InChIKeyKSDPVFCXXPNTAR-ZQRQZVKFSA-N
MW491.90 g/mol
LogP5.07
Rot. Bonds4

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

[(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 58606709) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is [(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[(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 CID58606709
Molecular FormulaC24H21ClF3N3O3
Molecular Weight491.90 g/mol
Exact Mass491.12
IUPAC Name[(2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=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
InChIKeyKSDPVFCXXPNTAR-ZQRQZVKFSA-N
XLogP5.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one
CID 10127946
[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10174520
[(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
[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10218025
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
CID 10311382
[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 21018423
[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 21018424
[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 21018425
[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 21018426
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
CID 58606624
[(2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 58606671
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
CID 58606687

Frequently Asked Questions

What is the IUPAC name of [(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 [(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 58606709) is [(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 [(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 [(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]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O.
What is the InChIKey of [(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-ZQRQZVKFSA-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 [(2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(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 [(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 58606709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).