methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H21BrN2O2S — CID 2455812

IUPACmethyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](c2ccc(Br)cc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H21BrN2O2S/c1-3-7-17-18(20(25)26-2)19(14-10-12-15(22)13-11-14)23-21(27)24(17)16-8-5-4-6-9-16/h4-6,8-13,19H,3,7H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyUDQHPMOLVINOKB-IBGZPJMESA-N
MW445.38 g/mol
LogP5.11
Rot. Bonds5

About methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2455812) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2455812
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Namemethyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](c2ccc(Br)cc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H21BrN2O2S/c1-3-7-17-18(20(25)26-2)19(14-10-12-15(22)13-11-14)23-21(27)24(17)16-8-5-4-6-9-16/h4-6,8-13,19H,3,7H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyUDQHPMOLVINOKB-IBGZPJMESA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108565
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615193
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954
methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8812207
methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461443
methyl 3-(3-bromophenyl)-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108649
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
[6-(4-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 3515563
methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652462
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 2455812) is methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)[C@H](c2ccc(Br)cc2)NC(=S)N1c1ccccc1.
What is the InChIKey of methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UDQHPMOLVINOKB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-3-7-17-18(20(25)26-2)19(14-10-12-15(22)13-11-14)23-21(27)24(17)16-8-5-4-6-9-16/h4-6,8-13,19H,3,7H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 445.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2455812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).