methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C19H16Cl2N2O2S — CID 7954679

IUPACmethyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl2N2O2S/c1-11-15(18(24)25-2)17(13-9-6-10-14(20)16(13)21)22-19(26)23(11)12-7-4-3-5-8-12/h3-10,17H,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyBLEGPFYTOVDRQA-KRWDZBQOSA-N
MW407.32 g/mol
LogP4.88
Rot. Bonds3

About methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7954679) has the molecular formula C19H16Cl2N2O2S and a molecular weight of 407.32 g/mol. Its IUPAC name is methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7954679
Molecular FormulaC19H16Cl2N2O2S
Molecular Weight407.32 g/mol
Exact Mass406.03
IUPAC Namemethyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl2N2O2S/c1-11-15(18(24)25-2)17(13-9-6-10-14(20)16(13)21)22-19(26)23(11)12-7-4-3-5-8-12/h3-10,17H,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyBLEGPFYTOVDRQA-KRWDZBQOSA-N
XLogP4.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
methyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17477692
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242331
methyl 3-(3,5-dimethylphenyl)-6-(2-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502445
4-[(6S)-6-(2,3-dichlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649709
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6R)-6-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449334
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7954679) is methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BLEGPFYTOVDRQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2S/c1-11-15(18(24)25-2)17(13-9-6-10-14(20)16(13)21)22-19(26)23(11)12-7-4-3-5-8-12/h3-10,17H,1-2H3,(H,22,26)/t17-/m0/s1.
What are the key properties of methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 407.32 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7954679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).