methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21FN3O4+ — CID 7741104

IUPACmethyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCOCC2)NC(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O4/c1-24-16(22)14-13(10-21-6-8-25-9-7-21)19-17(23)20-15(14)11-2-4-12(18)5-3-11/h2-5,15H,6-10H2,1H3,(H2,19,20,23)/p+1/t15-/m0/s1
InChIKeySQWQHDVTRBSVHE-HNNXBMFYSA-O
MW350.37 g/mol
LogP-0.48
Rot. Bonds4

About methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7741104) has the molecular formula C17H21FN3O4+ and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7741104
Molecular FormulaC17H21FN3O4+
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCOCC2)NC(=O)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O4/c1-24-16(22)14-13(10-21-6-8-25-9-7-21)19-17(23)20-15(14)11-2-4-12(18)5-3-11/h2-5,15H,6-10H2,1H3,(H2,19,20,23)/p+1/t15-/m0/s1
InChIKeySQWQHDVTRBSVHE-HNNXBMFYSA-O
XLogP-0.48
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741102
methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457251
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181374
methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845813
methyl (4S)-4-(4-methoxyphenyl)-6-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457704
methyl (4R)-4-(4-methylphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457007
methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181381
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
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 (4R)-4-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181407

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7741104) is methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C[NH+]2CCOCC2)NC(=O)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SQWQHDVTRBSVHE-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H20FN3O4/c1-24-16(22)14-13(10-21-6-8-25-9-7-21)19-17(23)20-15(14)11-2-4-12(18)5-3-11/h2-5,15H,6-10H2,1H3,(H2,19,20,23)/p+1/t15-/m0/s1.
What are the key properties of methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 350.37 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-fluorophenyl)-6-(morpholin-4-ium-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7741104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).