ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate

C17H16F2N2O3 — CID 90719592

IUPACethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(CCc2ccc(F)cc2F)ncn1
InChIInChI=1S/C17H16F2N2O3/c1-2-24-17(23)16(22)9-14-8-13(20-10-21-14)6-4-11-3-5-12(18)7-15(11)19/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyQWLPVRXLBHHUHE-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.21
Rot. Bonds7

About ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate

ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate (PubChem CID 90719592) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
PubChem CID90719592
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Nameethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(CCc2ccc(F)cc2F)ncn1
InChIInChI=1S/C17H16F2N2O3/c1-2-24-17(23)16(22)9-14-8-13(20-10-21-14)6-4-11-3-5-12(18)7-15(11)19/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyQWLPVRXLBHHUHE-UHFFFAOYSA-N
XLogP2.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.21
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 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate
CID 90753917
ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate
CID 91135890
ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
CID 91146657
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate
CID 91377255
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate
CID 91557199
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505
4-(2,4-difluorophenyl)butan-2-one
CID 62197971
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate (CID 90719592) is ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1cc(CCc2ccc(F)cc2F)ncn1.
What is the InChIKey of ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate?
The InChIKey is QWLPVRXLBHHUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-2-24-17(23)16(22)9-14-8-13(20-10-21-14)6-4-11-3-5-12(18)7-15(11)19/h3,5,7-8,10H,2,4,6,9H2,1H3.
What are the key properties of ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate?
ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate has a molecular weight of 334.32 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate is sourced from PubChem (CID 90719592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).