ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

C17H18BrN3O4S — CID 18088875

IUPACethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN(C)Cc3ccc(Br)s3)[nH]c(=O)c12
InChIInChI=1S/C17H18BrN3O4S/c1-4-24-17(23)13-9(2)25-16-14(13)15(22)19-12(20-16)8-21(3)7-10-5-6-11(18)26-10/h5-6H,4,7-8H2,1-3H3,(H,19,20,22)
InChIKeySRJNSLYSIXSFAN-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.46
Rot. Bonds6

About ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 18088875) has the molecular formula C17H18BrN3O4S and a molecular weight of 440.32 g/mol. Its IUPAC name is ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID18088875
Molecular FormulaC17H18BrN3O4S
Molecular Weight440.32 g/mol
Exact Mass439.02
IUPAC Nameethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN(C)Cc3ccc(Br)s3)[nH]c(=O)c12
InChIInChI=1S/C17H18BrN3O4S/c1-4-24-17(23)13-9(2)25-16-14(13)15(22)19-12(20-16)8-21(3)7-10-5-6-11(18)26-10/h5-6H,4,7-8H2,1-3H3,(H,19,20,22)
InChIKeySRJNSLYSIXSFAN-UHFFFAOYSA-N
XLogP3.46
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
CID 17420451
ethyl 6-methyl-2-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
CID 24507547
ethyl 6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
CID 8023893
ethyl 4-amino-6-methyl-2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 17423851
ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8749857
ethyl 6-methyl-4-oxo-2-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-furo[2,3-d]pyrimidine-5-carboxylate
CID 51964683
diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
CID 44556916
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
CID 17425136
methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
CID 55028537
ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39983716
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 60670568
2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 141158369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (CID 18088875) is ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CN(C)Cc3ccc(Br)s3)[nH]c(=O)c12.
What is the InChIKey of ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is SRJNSLYSIXSFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4S/c1-4-24-17(23)13-9(2)25-16-14(13)15(22)19-12(20-16)8-21(3)7-10-5-6-11(18)26-10/h5-6H,4,7-8H2,1-3H3,(H,19,20,22).
What are the key properties of ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 440.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 18088875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).