methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H19ClN2O2S — CID 56588733

IUPACmethyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)NC1c1ccccc1
InChIInChI=1S/C20H19ClN2O2S/c1-13-17(19(24)25-2)18(15-6-4-3-5-7-15)22-20(26)23(13)12-14-8-10-16(21)11-9-14/h3-11,18H,12H2,1-2H3,(H,22,26)
InChIKeyMUXKCIBJZIDPSF-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.22
Rot. Bonds4

About methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 56588733) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID56588733
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Namemethyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)NC1c1ccccc1
InChIInChI=1S/C20H19ClN2O2S/c1-13-17(19(24)25-2)18(15-6-4-3-5-7-15)22-20(26)23(13)12-14-8-10-16(21)11-9-14/h3-11,18H,12H2,1-2H3,(H,22,26)
InChIKeyMUXKCIBJZIDPSF-UHFFFAOYSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41010098
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135871476
methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354624
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 56588733) is methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)NC1c1ccccc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MUXKCIBJZIDPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-13-17(19(24)25-2)18(15-6-4-3-5-7-15)22-20(26)23(13)12-14-8-10-16(21)11-9-14/h3-11,18H,12H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 386.90 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 56588733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).