ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H25BrN4O3S — CID 71481327

IUPACethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)c3c(c2C#N)CCC3)N(C)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN4O3S/c1-4-33-24(31)21-20(30(3)25(32)29-22(21)15-8-10-16(26)11-9-15)13-34-23-19(12-27)18-7-5-6-17(18)14(2)28-23/h8-11,22H,4-7,13H2,1-3H3,(H,29,32)
InChIKeyZFUUNLXNPZWSDF-UHFFFAOYSA-N
MW541.47 g/mol
LogP4.82
Rot. Bonds6

About ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 71481327) has the molecular formula C25H25BrN4O3S and a molecular weight of 541.47 g/mol. Its IUPAC name is ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID71481327
Molecular FormulaC25H25BrN4O3S
Molecular Weight541.47 g/mol
Exact Mass540.08
IUPAC Nameethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)c3c(c2C#N)CCC3)N(C)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN4O3S/c1-4-33-24(31)21-20(30(3)25(32)29-22(21)15-8-10-16(26)11-9-15)13-34-23-19(12-27)18-7-5-6-17(18)14(2)28-23/h8-11,22H,4-7,13H2,1-3H3,(H,29,32)
InChIKeyZFUUNLXNPZWSDF-UHFFFAOYSA-N
XLogP4.82
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71483583
ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate
CID 3156237
ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821477
ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98083746
ethyl (4R)-6-amino-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 1238355
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93138937
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002857

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 71481327) is ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc(C)c3c(c2C#N)CCC3)N(C)C(=O)NC1c1ccc(Br)cc1.
What is the InChIKey of ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZFUUNLXNPZWSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3S/c1-4-33-24(31)21-20(30(3)25(32)29-22(21)15-8-10-16(26)11-9-15)13-34-23-19(12-27)18-7-5-6-17(18)14(2)28-23/h8-11,22H,4-7,13H2,1-3H3,(H,29,32).
What are the key properties of ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 541.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71481327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).