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

C21H22FN3O3 — CID 95181374

IUPACmethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN(C)Cc2ccccc2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-25(12-14-6-4-3-5-7-14)13-17-18(20(26)28-2)19(24-21(27)23-17)15-8-10-16(22)11-9-15/h3-11,19H,12-13H2,1-2H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyWJNGTQYJOGGSTB-LJQANCHMSA-N
MW383.42 g/mol
LogP2.74
Rot. Bonds6

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

methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181374) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95181374
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Namemethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN(C)Cc2ccccc2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-25(12-14-6-4-3-5-7-14)13-17-18(20(26)28-2)19(24-21(27)23-17)15-8-10-16(22)11-9-15/h3-11,19H,12-13H2,1-2H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyWJNGTQYJOGGSTB-LJQANCHMSA-N
XLogP2.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920951
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
methyl 6-[[benzyl(methyl)amino]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920920
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461443
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741102
methyl 4-[4-[benzyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844818
methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845813
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411
methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741104
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl 6-(anilinomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273786

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95181374) is methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN(C)Cc2ccccc2)NC(=O)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WJNGTQYJOGGSTB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-25(12-14-6-4-3-5-7-14)13-17-18(20(26)28-2)19(24-21(27)23-17)15-8-10-16(22)11-9-15/h3-11,19H,12-13H2,1-2H3,(H2,23,24,27)/t19-/m1/s1.
What are the key properties of methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).