ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H21N3O2S — CID 3096010

IUPACethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-5-21-15(20)13-10(2)17-16(22)18-14(13)11-6-8-12(9-7-11)19(3)4/h6-9,14H,5H2,1-4H3,(H2,17,18,22)
InChIKeyUZVCADMHFJWQMP-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.11
Rot. Bonds4

About ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3096010) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3096010
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-5-21-15(20)13-10(2)17-16(22)18-14(13)11-6-8-12(9-7-11)19(3)4/h6-9,14H,5H2,1-4H3,(H2,17,18,22)
InChIKeyUZVCADMHFJWQMP-UHFFFAOYSA-N
XLogP2.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2737412
Ethyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787683
[(E)-hept-2-enyl] 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44413322
Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
Methyl {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
Ethyl 4-[4-(acetylamino)phenyl]-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2962554
Ethyl 3-formyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2775490
ethyl 6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907041
Benzyl 4-(4-(dimethylamino)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090147
Allyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3500644
Ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788046

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3096010) is ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UZVCADMHFJWQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-5-21-15(20)13-10(2)17-16(22)18-14(13)11-6-8-12(9-7-11)19(3)4/h6-9,14H,5H2,1-4H3,(H2,17,18,22).
What are the key properties of ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3096010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).