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

C25H29N3O3S — CID 4291176

IUPACethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C25H29N3O3S/c1-4-28-17(3)22(24(30)31-5-2)23(27-25(28)32)19-12-9-13-20(16-19)26-21(29)15-14-18-10-7-6-8-11-18/h6-13,16,23H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyBMNLNNGCLBEYIQ-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.35
Rot. Bonds8

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

ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4291176) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4291176
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C25H29N3O3S/c1-4-28-17(3)22(24(30)31-5-2)23(27-25(28)32)19-12-9-13-20(16-19)26-21(29)15-14-18-10-7-6-8-11-18/h6-13,16,23H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyBMNLNNGCLBEYIQ-UHFFFAOYSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376
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-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297421
ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3902073
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
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-methoxyethyl 3-ethyl-4-methyl-6-[3-(3-phenylprop-2-enoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4272973
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
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-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5194395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4291176) is ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BMNLNNGCLBEYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-4-28-17(3)22(24(30)31-5-2)23(27-25(28)32)19-12-9-13-20(16-19)26-21(29)15-14-18-10-7-6-8-11-18/h6-13,16,23H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,32).
What are the key properties of ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4291176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).