ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate

C25H33ClN2O3 — CID 121404028

IUPACethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
SMILESCCOC(=O)CCN1C=C(C(C)C)[C@](C)(c2ccc(C=C3CCCC3)c(Cl)c2)NC1=O
InChIInChI=1S/C25H33ClN2O3/c1-5-31-23(29)12-13-28-16-21(17(2)3)25(4,27-24(28)30)20-11-10-19(22(26)15-20)14-18-8-6-7-9-18/h10-11,14-17H,5-9,12-13H2,1-4H3,(H,27,30)/t25-/m0/s1
InChIKeyQHWVWYQJLHERJS-VWLOTQADSA-N
MW445.00 g/mol
LogP6.03
Rot. Bonds7

About ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate

ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate (PubChem CID 121404028) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
PubChem CID121404028
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Nameethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
SMILESCCOC(=O)CCN1C=C(C(C)C)[C@](C)(c2ccc(C=C3CCCC3)c(Cl)c2)NC1=O
InChIInChI=1S/C25H33ClN2O3/c1-5-31-23(29)12-13-28-16-21(17(2)3)25(4,27-24(28)30)20-11-10-19(22(26)15-20)14-18-8-6-7-9-18/h10-11,14-17H,5-9,12-13H2,1-4H3,(H,27,30)/t25-/m0/s1
InChIKeyQHWVWYQJLHERJS-VWLOTQADSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
CID 121454413
3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid;2-(cyclopentylidenemethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-[(4S)-4-(4-bromo-3-chlorophenyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;ethyl 3-[(4S)-4-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoate;methylidenecyclopentane;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane
CID 162150483
3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121467439
3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465660
3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465642
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
3-[(4S)-4-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
CID 149110311
4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol
CID 145097277
ethyl 4-[4-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]butanoate
CID 56556505
methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 139533286
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl 3-[2-(cyclohexylidenemethyl)-3-oxoinden-1-yl]propanoate
CID 102458221

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?
The IUPAC name of ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate (CID 121404028) is ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate is CCOC(=O)CCN1C=C(C(C)C)[C@](C)(c2ccc(C=C3CCCC3)c(Cl)c2)NC1=O.
What is the InChIKey of ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?
The InChIKey is QHWVWYQJLHERJS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-5-31-23(29)12-13-28-16-21(17(2)3)25(4,27-24(28)30)20-11-10-19(22(26)15-20)14-18-8-6-7-9-18/h10-11,14-17H,5-9,12-13H2,1-4H3,(H,27,30)/t25-/m0/s1.
What are the key properties of ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate?
ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate has a molecular weight of 445.00 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate is sourced from PubChem (CID 121404028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).