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

C24H23ClF3N3O2 — CID 10127946

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=1S/C24H23ClF3N3O2/c1-4-33-19-11-14-7-5-6-8-16(14)21(19)30-20-13(2)29-22(31(3)23(20)32)17-10-9-15(12-18(17)25)24(26,27)28/h5-10,12,19,21,30H,4,11H2,1-3H3/t19-,21+/m0/s1
InChIKeyPGLLTRXTHKHFAQ-PZJWPPBQSA-N
MW477.91 g/mol
LogP5.54
Rot. Bonds5

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

2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one (PubChem CID 10127946) has the molecular formula C24H23ClF3N3O2 and a molecular weight of 477.91 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-dimethylpyrimidin-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-dimethylpyrimidin-4-one
PubChem CID10127946
Molecular FormulaC24H23ClF3N3O2
Molecular Weight477.91 g/mol
Exact Mass477.14
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=1S/C24H23ClF3N3O2/c1-4-33-19-11-14-7-5-6-8-16(14)21(19)30-20-13(2)29-22(31(3)23(20)32)17-10-9-15(12-18(17)25)24(26,27)28/h5-10,12,19,21,30H,4,11H2,1-3H3/t19-,21+/m0/s1
InChIKeyPGLLTRXTHKHFAQ-PZJWPPBQSA-N
XLogP5.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-dimethylpyrimidin-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-dimethylpyrimidin-4-one (CID 10127946) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-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-dimethylpyrimidin-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-dimethylpyrimidin-4-one is CCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)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-dimethylpyrimidin-4-one?
The InChIKey is PGLLTRXTHKHFAQ-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H23ClF3N3O2/c1-4-33-19-11-14-7-5-6-8-16(14)21(19)30-20-13(2)29-22(31(3)23(20)32)17-10-9-15(12-18(17)25)24(26,27)28/h5-10,12,19,21,30H,4,11H2,1-3H3/t19-,21+/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-dimethylpyrimidin-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one has a molecular weight of 477.91 g/mol, XLogP of 5.54, 5 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-dimethylpyrimidin-4-one is sourced from PubChem (CID 10127946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).