ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24FN3O3 — CID 8908961

IUPACethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2cccc(F)c2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C18H24FN3O3/c1-4-14-16(17(23)25-5-2)15(21-18(24)20-14)11-22(3)10-12-7-6-8-13(19)9-12/h6-9,14H,4-5,10-11H2,1-3H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyGVPAWAHNDXVORA-CQSZACIVSA-N
MW349.41 g/mol
LogP2.17
Rot. Bonds7

About ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8908961) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8908961
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Nameethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2cccc(F)c2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C18H24FN3O3/c1-4-14-16(17(23)25-5-2)15(21-18(24)20-14)11-22(3)10-12-7-6-8-13(19)9-12/h6-9,14H,4-5,10-11H2,1-3H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyGVPAWAHNDXVORA-CQSZACIVSA-N
XLogP2.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9261435
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CID 8590414
ethyl (4R)-6-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8798192
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31749086
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl 4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18088676
ethyl (4S)-4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8805637
ethyl (4S)-6-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9136912
ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9252258
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780617
ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42918097

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8908961) is ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2cccc(F)c2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GVPAWAHNDXVORA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-4-14-16(17(23)25-5-2)15(21-18(24)20-14)11-22(3)10-12-7-6-8-13(19)9-12/h6-9,14H,4-5,10-11H2,1-3H3,(H2,20,21,24)/t14-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8908961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).