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

C17H21N3O4 — CID 7777417

IUPACmethyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H21N3O4/c1-11-14(16(21)23-2)15(19-17(22)18-11)12-3-5-13(6-4-12)20-7-9-24-10-8-20/h3-6,15H,7-10H2,1-2H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyNCXSZRBNVKTHEN-HNNXBMFYSA-N
MW331.37 g/mol
LogP1.32
Rot. Bonds3

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

methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7777417) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7777417
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H21N3O4/c1-11-14(16(21)23-2)15(19-17(22)18-11)12-3-5-13(6-4-12)20-7-9-24-10-8-20/h3-6,15H,7-10H2,1-2H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyNCXSZRBNVKTHEN-HNNXBMFYSA-N
XLogP1.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
methyl (4S)-6-methyl-2-oxo-4-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 698630
4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 7721782
ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40649664
(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41072874
methyl 6-ethyl-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844111
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)-4-(4-methylphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457007
methyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858383
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920883

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7777417) is methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NCXSZRBNVKTHEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-14(16(21)23-2)15(19-17(22)18-11)12-3-5-13(6-4-12)20-7-9-24-10-8-20/h3-6,15H,7-10H2,1-2H3,(H2,18,19,22)/t15-/m0/s1.
What are the key properties of methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7777417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).