ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate

C23H28N4O4S — CID 17025189

IUPACethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCOc1ccnc(SCC2=C(C(=O)OCC)C(c3ccccc3)NC(=O)N2CC)n1
InChIInChI=1S/C23H28N4O4S/c1-4-14-31-18-12-13-24-22(25-18)32-15-17-19(21(28)30-6-3)20(16-10-8-7-9-11-16)26-23(29)27(17)5-2/h7-13,20H,4-6,14-15H2,1-3H3,(H,26,29)
InChIKeyNLURMRMUWICGBD-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.96
Rot. Bonds10

About ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 17025189) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID17025189
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Nameethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCOc1ccnc(SCC2=C(C(=O)OCC)C(c3ccccc3)NC(=O)N2CC)n1
InChIInChI=1S/C23H28N4O4S/c1-4-14-31-18-12-13-24-22(25-18)32-15-17-19(21(28)30-6-3)20(16-10-8-7-9-11-16)26-23(29)27(17)5-2/h7-13,20H,4-6,14-15H2,1-3H3,(H,26,29)
InChIKeyNLURMRMUWICGBD-UHFFFAOYSA-N
XLogP3.96
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-ethyl-4-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025129
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18229979
ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 28575200
ethyl 2-oxo-4-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676018
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 24665446
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl 3-ethyl-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 17025222
ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158350
ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625844
ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 28575250
ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate (CID 17025189) is ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate is CCCOc1ccnc(SCC2=C(C(=O)OCC)C(c3ccccc3)NC(=O)N2CC)n1.
What is the InChIKey of ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NLURMRMUWICGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-4-14-31-18-12-13-24-22(25-18)32-15-17-19(21(28)30-6-3)20(16-10-8-7-9-11-16)26-23(29)27(17)5-2/h7-13,20H,4-6,14-15H2,1-3H3,(H,26,29).
What are the key properties of ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-oxo-6-phenyl-4-[(4-propoxypyrimidin-2-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 17025189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).