methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H19ClN2O3S — CID 25354624

IUPACmethyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-12-17(19(24)26-3)18(13-4-10-16(25-2)11-5-13)22-20(27)23(12)15-8-6-14(21)7-9-15/h4-11,18H,1-3H3,(H,22,27)/t18-/m0/s1
InChIKeyPGBLYLCOEZBFNW-SFHVURJKSA-N
MW402.90 g/mol
LogP4.23
Rot. Bonds4

About methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25354624) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID25354624
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Namemethyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-12-17(19(24)26-3)18(13-4-10-16(25-2)11-5-13)22-20(27)23(12)15-8-6-14(21)7-9-15/h4-11,18H,1-3H3,(H,22,27)/t18-/m0/s1
InChIKeyPGBLYLCOEZBFNW-SFHVURJKSA-N
XLogP4.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25327662
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339
methyl (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25352996
methyl 6-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42996712
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6S)-3-(4-methoxyphenyl)-6-(4-methoxy-3-propoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41463397
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41464567

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 25354624) is methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PGBLYLCOEZBFNW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-12-17(19(24)26-3)18(13-4-10-16(25-2)11-5-13)22-20(27)23(12)15-8-6-14(21)7-9-15/h4-11,18H,1-3H3,(H,22,27)/t18-/m0/s1.
What are the key properties of methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 402.90 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25354624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).