ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H18BrN3O3S — CID 8749857

IUPACethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)NC1
InChIInChI=1S/C14H18BrN3O3S/c1-3-21-13(19)10-6-16-14(20)17-11(10)8-18(2)7-9-4-5-12(15)22-9/h4-5H,3,6-8H2,1-2H3,(H2,16,17,20)
InChIKeyWNBNMSHGMCLWGJ-UHFFFAOYSA-N
MW388.29 g/mol
LogP2.07
Rot. Bonds6

About ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8749857) has the molecular formula C14H18BrN3O3S and a molecular weight of 388.29 g/mol. Its IUPAC name is ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8749857
Molecular FormulaC14H18BrN3O3S
Molecular Weight388.29 g/mol
Exact Mass387.03
IUPAC Nameethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)NC1
InChIInChI=1S/C14H18BrN3O3S/c1-3-21-13(19)10-6-16-14(20)17-11(10)8-18(2)7-9-4-5-12(15)22-9/h4-5H,3,6-8H2,1-2H3,(H2,16,17,20)
InChIKeyWNBNMSHGMCLWGJ-UHFFFAOYSA-N
XLogP2.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8749857) is ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WNBNMSHGMCLWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3S/c1-3-21-13(19)10-6-16-14(20)17-11(10)8-18(2)7-9-4-5-12(15)22-9/h4-5H,3,6-8H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8749857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).