methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H22N2O2S — CID 8650150

IUPACmethyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C21H22N2O2S/c1-13-7-5-9-16(11-13)19-18(20(24)25-4)15(3)23(21(26)22-19)17-10-6-8-14(2)12-17/h5-12,19H,1-4H3,(H,22,26)/t19-/m1/s1
InChIKeyQGFCGZPKSOFOKP-LJQANCHMSA-N
MW366.49 g/mol
LogP4.19
Rot. Bonds3

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

methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650150) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650150
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Namemethyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C21H22N2O2S/c1-13-7-5-9-16(11-13)19-18(20(24)25-4)15(3)23(21(26)22-19)17-10-6-8-14(2)12-17/h5-12,19H,1-4H3,(H,22,26)/t19-/m1/s1
InChIKeyQGFCGZPKSOFOKP-LJQANCHMSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.19
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)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354816
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650200
methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8650150) is methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1cccc(C)c1.
What is the InChIKey of methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QGFCGZPKSOFOKP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13-7-5-9-16(11-13)19-18(20(24)25-4)15(3)23(21(26)22-19)17-10-6-8-14(2)12-17/h5-12,19H,1-4H3,(H,22,26)/t19-/m1/s1.
What are the key properties of methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 366.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).