ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate

C24H22F2N2O3 — CID 91135890

IUPACethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(C(Cc2ccc(F)cc2)Cc2ccc(F)cc2)ncn1
InChIInChI=1S/C24H22F2N2O3/c1-2-31-24(30)23(29)14-21-13-22(28-15-27-21)18(11-16-3-7-19(25)8-4-16)12-17-5-9-20(26)10-6-17/h3-10,13,15,18H,2,11-12,14H2,1H3
InChIKeyQMQBSEXUYVPLLJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.00
Rot. Bonds9

About ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate

ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate (PubChem CID 91135890) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate
PubChem CID91135890
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(C(Cc2ccc(F)cc2)Cc2ccc(F)cc2)ncn1
InChIInChI=1S/C24H22F2N2O3/c1-2-31-24(30)23(29)14-21-13-22(28-15-27-21)18(11-16-3-7-19(25)8-4-16)12-17-5-9-20(26)10-6-17/h3-10,13,15,18H,2,11-12,14H2,1H3
InChIKeyQMQBSEXUYVPLLJ-UHFFFAOYSA-N
XLogP4.00
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
CID 91146657
ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
CID 90719592
ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate
CID 90753917
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate
CID 91377255
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
2-(2-ethoxy-4,5-dimethylphenyl)-3-(4-fluorophenyl)propan-1-amine
CID 83974935

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate (CID 91135890) is ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1cc(C(Cc2ccc(F)cc2)Cc2ccc(F)cc2)ncn1.
What is the InChIKey of ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate?
The InChIKey is QMQBSEXUYVPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c1-2-31-24(30)23(29)14-21-13-22(28-15-27-21)18(11-16-3-7-19(25)8-4-16)12-17-5-9-20(26)10-6-17/h3-10,13,15,18H,2,11-12,14H2,1H3.
What are the key properties of ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate?
ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate has a molecular weight of 424.45 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate is sourced from PubChem (CID 91135890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).