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

C25H25ClF3N3O2 — CID 58606687

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O
InChIInChI=1S/C25H25ClF3N3O2/c1-4-32-23(18-11-10-16(13-19(18)26)25(27,28)29)30-14(3)21(24(32)33)31-22-17-9-7-6-8-15(17)12-20(22)34-5-2/h6-11,13,20,22,31H,4-5,12H2,1-3H3/t20-,22?/m0/s1
InChIKeyOFUJVKKPOFRERR-AIBWNMTMSA-N
MW491.94 g/mol
LogP6.03
Rot. Bonds6

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

2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one (PubChem CID 58606687) has the molecular formula C25H25ClF3N3O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
PubChem CID58606687
Molecular FormulaC25H25ClF3N3O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O
InChIInChI=1S/C25H25ClF3N3O2/c1-4-32-23(18-11-10-16(13-19(18)26)25(27,28)29)30-14(3)21(24(32)33)31-22-17-9-7-6-8-15(17)12-20(22)34-5-2/h6-11,13,20,22,31H,4-5,12H2,1-3H3/t20-,22?/m0/s1
InChIKeyOFUJVKKPOFRERR-AIBWNMTMSA-N
XLogP6.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 56.03
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-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one?
The IUPAC name of 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) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one is CCO[C@H]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one?
The InChIKey is OFUJVKKPOFRERR-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2/c1-4-32-23(18-11-10-16(13-19(18)26)25(27,28)29)30-14(3)21(24(32)33)31-22-17-9-7-6-8-15(17)12-20(22)34-5-2/h6-11,13,20,22,31H,4-5,12H2,1-3H3/t20-,22?/m0/s1.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one has a molecular weight of 491.94 g/mol, XLogP of 6.03, 6 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-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 58606687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).