ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H18ClFN2O2S — CID 8651543

IUPACethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2c(F)cccc2Cl)NC(=S)N1
InChIInChI=1S/C16H18ClFN2O2S/c1-3-6-11-13(15(21)22-4-2)14(20-16(23)19-11)12-9(17)7-5-8-10(12)18/h5,7-8,14H,3-4,6H2,1-2H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyJVRLNKHNHIMROR-AWEZNQCLSA-N
MW356.85 g/mol
LogP3.62
Rot. Bonds5

About ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8651543) has the molecular formula C16H18ClFN2O2S and a molecular weight of 356.85 g/mol. Its IUPAC name is ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8651543
Molecular FormulaC16H18ClFN2O2S
Molecular Weight356.85 g/mol
Exact Mass356.08
IUPAC Nameethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2c(F)cccc2Cl)NC(=S)N1
InChIInChI=1S/C16H18ClFN2O2S/c1-3-6-11-13(15(21)22-4-2)14(20-16(23)19-11)12-9(17)7-5-8-10(12)18/h5,7-8,14H,3-4,6H2,1-2H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyJVRLNKHNHIMROR-AWEZNQCLSA-N
XLogP3.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973587
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651586
methyl (4R)-4-(2,6-dichlorophenyl)-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652620
ethyl 4-(4-tert-butylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51109707
2-methoxyethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959814
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076
ethyl (4S)-4-(5-bromo-2-methoxyphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31474020
1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651923
ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8651543) is ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2c(F)cccc2Cl)NC(=S)N1.
What is the InChIKey of ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JVRLNKHNHIMROR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18ClFN2O2S/c1-3-6-11-13(15(21)22-4-2)14(20-16(23)19-11)12-9(17)7-5-8-10(12)18/h5,7-8,14H,3-4,6H2,1-2H3,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8651543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).