methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C15H14BrN3O4S — CID 135596753

IUPACmethyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Br)c2)n1
InChIInChI=1S/C15H14BrN3O4S/c1-23-14(22)7-11-6-12(20)19-15(18-11)24-8-13(21)17-10-4-2-3-9(16)5-10/h2-6H,7-8H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyJZIDTZKINNUSCG-UHFFFAOYSA-N
MW412.27 g/mol
LogP1.98
Rot. Bonds6

About methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135596753) has the molecular formula C15H14BrN3O4S and a molecular weight of 412.27 g/mol. Its IUPAC name is methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135596753
Molecular FormulaC15H14BrN3O4S
Molecular Weight412.27 g/mol
Exact Mass410.99
IUPAC Namemethyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Br)c2)n1
InChIInChI=1S/C15H14BrN3O4S/c1-23-14(22)7-11-6-12(20)19-15(18-11)24-8-13(21)17-10-4-2-3-9(16)5-10/h2-6H,7-8H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyJZIDTZKINNUSCG-UHFFFAOYSA-N
XLogP1.98
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734731
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 135561611
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
N-(4-bromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135416684
methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780798
N-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135717639
methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780673

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135596753) is methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Br)c2)n1.
What is the InChIKey of methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is JZIDTZKINNUSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4S/c1-23-14(22)7-11-6-12(20)19-15(18-11)24-8-13(21)17-10-4-2-3-9(16)5-10/h2-6H,7-8H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 412.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135596753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).