ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H29N3O3S — CID 4297421

IUPACethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C21H29N3O3S/c1-7-24-13(3)16(18(25)27-8-2)17(23-20(24)28)14-10-9-11-15(12-14)22-19(26)21(4,5)6/h9-12,17H,7-8H2,1-6H3,(H,22,26)(H,23,28)
InChIKeyXBCLENVLIGNBGA-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.76
Rot. Bonds5

About ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4297421) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4297421
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nameethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C21H29N3O3S/c1-7-24-13(3)16(18(25)27-8-2)17(23-20(24)28)14-10-9-11-15(12-14)22-19(26)21(4,5)6/h9-12,17H,7-8H2,1-6H3,(H,22,26)(H,23,28)
InChIKeyXBCLENVLIGNBGA-UHFFFAOYSA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3902073
methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 46120233
ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376
ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4291176
ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4237771
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92993246
2-methylpropyl 3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4285310
ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5194395
methyl (6R)-3-ethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101715
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661124

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4297421) is ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XBCLENVLIGNBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-7-24-13(3)16(18(25)27-8-2)17(23-20(24)28)14-10-9-11-15(12-14)22-19(26)21(4,5)6/h9-12,17H,7-8H2,1-6H3,(H,22,26)(H,23,28).
What are the key properties of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4297421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).