ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate

C14H13BrN2O3S — CID 66158855

IUPACethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSc2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C14H13BrN2O3S/c1-2-20-14(19)11-7-16-12(17-13(11)18)8-21-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyFQZSKJZDKYUYNF-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.00
Rot. Bonds5

About ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 66158855) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID66158855
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Nameethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSc2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C14H13BrN2O3S/c1-2-20-14(19)11-7-16-12(17-13(11)18)8-21-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,16,17,18)
InChIKeyFQZSKJZDKYUYNF-UHFFFAOYSA-N
XLogP3.00
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-methylpropylsulfanylmethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 65137342
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanol
CID 66160042
ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022472
5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 114205205
N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66160628
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66316784
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593
ethyl 2-(3-hydroxyphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 107921729
2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
CID 11595992
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate (CID 66158855) is ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSc2cccc(Br)c2)[nH]c1=O.
What is the InChIKey of ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is FQZSKJZDKYUYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-2-20-14(19)11-7-16-12(17-13(11)18)8-21-10-5-3-4-9(15)6-10/h3-7H,2,8H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 369.24 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 66158855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).