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

C14H15ClN2O2S — CID 2879448

IUPACmethyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-8-11(13(18)19-3)12(16-14(20)17(8)2)9-4-6-10(15)7-5-9/h4-7,12H,1-3H3,(H,16,20)
InChIKeyJIVZHUVGPBDKFX-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.65
Rot. Bonds2

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

methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2879448) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2879448
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Namemethyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-8-11(13(18)19-3)12(16-14(20)17(8)2)9-4-6-10(15)7-5-9/h4-7,12H,1-3H3,(H,16,20)
InChIKeyJIVZHUVGPBDKFX-UHFFFAOYSA-N
XLogP2.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 2879448) is methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JIVZHUVGPBDKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8-11(13(18)19-3)12(16-14(20)17(8)2)9-4-6-10(15)7-5-9/h4-7,12H,1-3H3,(H,16,20).
What are the key properties of methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 310.81 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2879448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).