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

C16H22ClN3O3S — CID 18190540

IUPACethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)NC1CC
InChIInChI=1S/C16H22ClN3O3S/c1-4-11-14(15(21)23-5-2)12(19-16(22)18-11)9-20(3)8-10-6-7-13(17)24-10/h6-7,11H,4-5,8-9H2,1-3H3,(H2,18,19,22)
InChIKeyNVLGXLCBHIXXFW-UHFFFAOYSA-N
MW371.89 g/mol
LogP2.74
Rot. Bonds7

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

ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18190540) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18190540
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)NC1CC
InChIInChI=1S/C16H22ClN3O3S/c1-4-11-14(15(21)23-5-2)12(19-16(22)18-11)9-20(3)8-10-6-7-13(17)24-10/h6-7,11H,4-5,8-9H2,1-3H3,(H2,18,19,22)
InChIKeyNVLGXLCBHIXXFW-UHFFFAOYSA-N
XLogP2.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18190540) is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)NC1CC.
What is the InChIKey of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NVLGXLCBHIXXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-4-11-14(15(21)23-5-2)12(19-16(22)18-11)9-20(3)8-10-6-7-13(17)24-10/h6-7,11H,4-5,8-9H2,1-3H3,(H2,18,19,22).
What are the key properties of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.89 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18190540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).