ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H25BrN4O3S — CID 71483583

IUPACethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCCC3)N(C)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN4O3S/c1-3-33-24(31)21-20(30(2)25(32)29-22(21)15-8-10-18(26)11-9-15)14-34-23-17(13-27)12-16-6-4-5-7-19(16)28-23/h8-12,22H,3-7,14H2,1-2H3,(H,29,32)
InChIKeyXJNVIVHOYLFWAH-UHFFFAOYSA-N
MW541.47 g/mol
LogP4.90
Rot. Bonds6

About ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 71483583) has the molecular formula C25H25BrN4O3S and a molecular weight of 541.47 g/mol. Its IUPAC name is ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID71483583
Molecular FormulaC25H25BrN4O3S
Molecular Weight541.47 g/mol
Exact Mass540.08
IUPAC Nameethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCCC3)N(C)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN4O3S/c1-3-33-24(31)21-20(30(2)25(32)29-22(21)15-8-10-18(26)11-9-15)14-34-23-17(13-27)12-16-6-4-5-7-19(16)28-23/h8-12,22H,3-7,14H2,1-2H3,(H,29,32)
InChIKeyXJNVIVHOYLFWAH-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCCC3)N(C)C(=O)NC1c1ccc(Br)cc1.
What is the InChIKey of ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XJNVIVHOYLFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3S/c1-3-33-24(31)21-20(30(2)25(32)29-22(21)15-8-10-18(26)11-9-15)14-34-23-17(13-27)12-16-6-4-5-7-19(16)28-23/h8-12,22H,3-7,14H2,1-2H3,(H,29,32).
What are the key properties of ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-bromophenyl)-4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 541.47 g/mol, XLogP of 4.90, 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-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71483583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).