ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H25F2N3O5 — CID 42583750

IUPACethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CCOC)C(=O)c2cccc(F)c2)NC(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H25F2N3O5/c1-3-34-23(31)20-19(27-24(32)28-21(20)15-6-4-8-17(25)12-15)14-29(10-11-33-2)22(30)16-7-5-9-18(26)13-16/h4-9,12-13,21H,3,10-11,14H2,1-2H3,(H2,27,28,32)/t21-/m0/s1
InChIKeyDWBLOPBWRLPGSG-NRFANRHFSA-N
MW473.48 g/mol
LogP2.92
Rot. Bonds9

About ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42583750) has the molecular formula C24H25F2N3O5 and a molecular weight of 473.48 g/mol. Its IUPAC name is ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42583750
Molecular FormulaC24H25F2N3O5
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Nameethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CCOC)C(=O)c2cccc(F)c2)NC(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H25F2N3O5/c1-3-34-23(31)20-19(27-24(32)28-21(20)15-6-4-8-17(25)12-15)14-29(10-11-33-2)22(30)16-7-5-9-18(26)13-16/h4-9,12-13,21H,3,10-11,14H2,1-2H3,(H2,27,28,32)/t21-/m0/s1
InChIKeyDWBLOPBWRLPGSG-NRFANRHFSA-N
XLogP2.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303497
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
ethyl (4S)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666759
ethyl 6-[(3-fluoroanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255787
ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184350
ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl (4S)-6-[(2-methoxyethylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665233
ethyl 6-ethyl-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845159
ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202054
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42583750) is ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CCOC)C(=O)c2cccc(F)c2)NC(=O)N[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DWBLOPBWRLPGSG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F2N3O5/c1-3-34-23(31)20-19(27-24(32)28-21(20)15-6-4-8-17(25)12-15)14-29(10-11-33-2)22(30)16-7-5-9-18(26)13-16/h4-9,12-13,21H,3,10-11,14H2,1-2H3,(H2,27,28,32)/t21-/m0/s1.
What are the key properties of ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42583750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).