2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one

C26H27ClF3N3O2 — CID 10311382

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O
InChIInChI=1S/C26H27ClF3N3O2/c1-4-20-23(32-22-17-10-8-7-9-15(17)13-21(22)35-6-3)25(34)33(5-2)24(31-20)18-12-11-16(14-19(18)27)26(28,29)30/h7-12,14,21-22,32H,4-6,13H2,1-3H3/t21-,22+/m0/s1
InChIKeyZQOUOTULJGQJQW-FCHUYYIVSA-N
MW505.97 g/mol
LogP6.28
Rot. Bonds7

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one

2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one (PubChem CID 10311382) has the molecular formula C26H27ClF3N3O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
PubChem CID10311382
Molecular FormulaC26H27ClF3N3O2
Molecular Weight505.97 g/mol
Exact Mass505.17
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O
InChIInChI=1S/C26H27ClF3N3O2/c1-4-20-23(32-22-17-10-8-7-9-15(17)13-21(22)35-6-3)25(34)33(5-2)24(31-20)18-12-11-16(14-19(18)27)26(28,29)30/h7-12,14,21-22,32H,4-6,13H2,1-3H3/t21-,22+/m0/s1
InChIKeyZQOUOTULJGQJQW-FCHUYYIVSA-N
XLogP6.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one 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
[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
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
The IUPAC name of 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) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one is CCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
The InChIKey is ZQOUOTULJGQJQW-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H27ClF3N3O2/c1-4-20-23(32-22-17-10-8-7-9-15(17)13-21(22)35-6-3)25(34)33(5-2)24(31-20)18-12-11-16(14-19(18)27)26(28,29)30/h7-12,14,21-22,32H,4-6,13H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one has a molecular weight of 505.97 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one is sourced from PubChem (CID 10311382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).