ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate

C16H17FN2O3 — CID 135006136

IUPACethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)[nH]c1C(C)C
InChIInChI=1S/C16H17FN2O3/c1-4-22-15(20)12-13(9(2)3)18-16(21)19-14(12)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H,18,19,21)
InChIKeyPLDNOHLWERIKPH-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.88
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate (PubChem CID 135006136) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate
PubChem CID135006136
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Nameethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)[nH]c1C(C)C
InChIInChI=1S/C16H17FN2O3/c1-4-22-15(20)12-13(9(2)3)18-16(21)19-14(12)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H,18,19,21)
InChIKeyPLDNOHLWERIKPH-UHFFFAOYSA-N
XLogP2.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate (CID 135006136) is ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)nc(=O)[nH]c1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate?
The InChIKey is PLDNOHLWERIKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-4-22-15(20)12-13(9(2)3)18-16(21)19-14(12)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H,18,19,21).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135006136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).