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

C22H21N3O2S — CID 22108565

IUPACmethyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cccc(C#N)c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-3-8-18-19(21(26)27-2)20(16-10-7-9-15(13-16)14-23)24-22(28)25(18)17-11-5-4-6-12-17/h4-7,9-13,20H,3,8H2,1-2H3,(H,24,28)
InChIKeyPLTRQZHYZXCJMD-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.22
Rot. Bonds5

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

methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 22108565) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID22108565
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Namemethyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cccc(C#N)c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-3-8-18-19(21(26)27-2)20(16-10-7-9-15(13-16)14-23)24-22(28)25(18)17-11-5-4-6-12-17/h4-7,9-13,20H,3,8H2,1-2H3,(H,24,28)
InChIKeyPLTRQZHYZXCJMD-UHFFFAOYSA-N
XLogP4.22
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2455812
methyl (6R)-6-(3-cyanophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41462541
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42031231
methyl (6R)-6-(3-cyanophenyl)-4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 30658724
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615193
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
6-(3-cyanophenyl)-N,N-diethyl-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18144310
methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 39902549
methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42943947

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 22108565) is methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2cccc(C#N)c2)NC(=S)N1c1ccccc1.
What is the InChIKey of methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PLTRQZHYZXCJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-8-18-19(21(26)27-2)20(16-10-7-9-15(13-16)14-23)24-22(28)25(18)17-11-5-4-6-12-17/h4-7,9-13,20H,3,8H2,1-2H3,(H,24,28).
What are the key properties of methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 22108565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).