methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23N3O4S — CID 7457117

IUPACmethyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C18H23N3O4S/c1-24-13-5-3-4-12(10-13)16-15(17(22)25-2)14(19-18(23)20-16)11-21-6-8-26-9-7-21/h3-5,10,16H,6-9,11H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyADPQQJBUAIMBFE-MRXNPFEDSA-N
MW377.47 g/mol
LogP1.52
Rot. Bonds5

About methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457117) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7457117
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C18H23N3O4S/c1-24-13-5-3-4-12(10-13)16-15(17(22)25-2)14(19-18(23)20-16)11-21-6-8-26-9-7-21/h3-5,10,16H,6-9,11H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyADPQQJBUAIMBFE-MRXNPFEDSA-N
XLogP1.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 2-oxo-4-phenyl-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920726
methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920834
methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184525
methyl (4S)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457463
methyl (4R)-4-(4-methylphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457059
ethyl 4-(3-methoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322283
methyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 100822861
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256
methyl 4-(3-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366252
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457117) is methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1cccc(OC)c1.
What is the InChIKey of methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ADPQQJBUAIMBFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-24-13-5-3-4-12(10-13)16-15(17(22)25-2)14(19-18(23)20-16)11-21-6-8-26-9-7-21/h3-5,10,16H,6-9,11H2,1-2H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).