methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C15H17FN2O3 — CID 694299

IUPACmethyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C15H17FN2O3/c1-4-18-9(2)12(14(19)21-3)13(17-15(18)20)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyWRRWWCQNDPEYEK-ZDUSSCGKSA-N
MW292.31 g/mol
LogP2.36
Rot. Bonds3

About methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 694299) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID694299
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Namemethyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C15H17FN2O3/c1-4-18-9(2)12(14(19)21-3)13(17-15(18)20)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyWRRWWCQNDPEYEK-ZDUSSCGKSA-N
XLogP2.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 694299) is methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WRRWWCQNDPEYEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-4-18-9(2)12(14(19)21-3)13(17-15(18)20)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,20)/t13-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 694299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).