ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23N3O3S — CID 40649664

IUPACethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-3-24-17(22)15-12(2)19-18(25)20-16(15)13-4-6-14(7-5-13)21-8-10-23-11-9-21/h4-7,16H,3,8-11H2,1-2H3,(H2,19,20,25)/t16-/m1/s1
InChIKeyHZWCFBUREOQPRD-MRXNPFEDSA-N
MW361.47 g/mol
LogP1.88
Rot. Bonds4

About ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40649664) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40649664
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-3-24-17(22)15-12(2)19-18(25)20-16(15)13-4-6-14(7-5-13)21-8-10-23-11-9-21/h4-7,16H,3,8-11H2,1-2H3,(H2,19,20,25)/t16-/m1/s1
InChIKeyHZWCFBUREOQPRD-MRXNPFEDSA-N
XLogP1.88
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7777417
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042
ethyl (4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851041
ethyl (4R)-6-methyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1041042
ethyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973628
ethyl 4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3424451

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40649664) is ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HZWCFBUREOQPRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-24-17(22)15-12(2)19-18(25)20-16(15)13-4-6-14(7-5-13)21-8-10-23-11-9-21/h4-7,16H,3,8-11H2,1-2H3,(H2,19,20,25)/t16-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40649664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).