ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H22BrN3O3S — CID 3355287

IUPACethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C22H22BrN3O3S/c1-4-29-21(28)18-13(2)26(3)22(30)25-19(18)14-7-6-10-17(12-14)24-20(27)15-8-5-9-16(23)11-15/h5-12,19H,4H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyUGEICVXZHHRLHG-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.40
Rot. Bonds5

About ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3355287) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3355287
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Nameethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C22H22BrN3O3S/c1-4-29-21(28)18-13(2)26(3)22(30)25-19(18)14-7-6-10-17(12-14)24-20(27)15-8-5-9-16(23)11-15/h5-12,19H,4H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyUGEICVXZHHRLHG-UHFFFAOYSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4015828
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
2-methoxyethyl 6-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763392
ethyl 3,4-dimethyl-6-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876878
ethyl 6-[3-(cyclohexylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3562397
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4006461
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661146
ethyl (6R)-6-[3-[(4-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7361179
2-methoxyethyl (6S)-3,4-dimethyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517831
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3355287) is ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UGEICVXZHHRLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-4-29-21(28)18-13(2)26(3)22(30)25-19(18)14-7-6-10-17(12-14)24-20(27)15-8-5-9-16(23)11-15/h5-12,19H,4H2,1-3H3,(H,24,27)(H,25,30).
What are the key properties of ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 488.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3355287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).