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

C16H18BrFN2O2S — CID 8651586

IUPACethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(F)c(Br)c2)NC(=S)N1
InChIInChI=1S/C16H18BrFN2O2S/c1-3-5-12-13(15(21)22-4-2)14(20-16(23)19-12)9-6-7-11(18)10(17)8-9/h6-8,14H,3-5H2,1-2H3,(H2,19,20,23)/t14-/m1/s1
InChIKeyBFMZEVHOZRQEGX-CQSZACIVSA-N
MW401.30 g/mol
LogP3.72
Rot. Bonds5

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

ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8651586) has the molecular formula C16H18BrFN2O2S and a molecular weight of 401.30 g/mol. Its IUPAC name is ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8651586
Molecular FormulaC16H18BrFN2O2S
Molecular Weight401.30 g/mol
Exact Mass400.03
IUPAC Nameethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(F)c(Br)c2)NC(=S)N1
InChIInChI=1S/C16H18BrFN2O2S/c1-3-5-12-13(15(21)22-4-2)14(20-16(23)19-12)9-6-7-11(18)10(17)8-9/h6-8,14H,3-5H2,1-2H3,(H2,19,20,23)/t14-/m1/s1
InChIKeyBFMZEVHOZRQEGX-CQSZACIVSA-N
XLogP3.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652462
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
ethyl 4-(4-tert-butylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51109707
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl (4S)-4-(5-bromo-2-methoxyphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31474020
ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651543
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2328148
methyl (6S)-6-(3-bromo-4-fluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448994
ethyl 4-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3923271

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8651586) is ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(F)c(Br)c2)NC(=S)N1.
What is the InChIKey of ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BFMZEVHOZRQEGX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18BrFN2O2S/c1-3-5-12-13(15(21)22-4-2)14(20-16(23)19-12)9-6-7-11(18)10(17)8-9/h6-8,14H,3-5H2,1-2H3,(H2,19,20,23)/t14-/m1/s1.
What are the key properties of ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8651586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).