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

C17H24ClN3O3S — CID 18087118

IUPACethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccc(Cl)s2)NC(=O)NC1CC
InChIInChI=1S/C17H24ClN3O3S/c1-4-12-15(16(22)24-6-3)13(20-17(23)19-12)10-21(5-2)9-11-7-8-14(18)25-11/h7-8,12H,4-6,9-10H2,1-3H3,(H2,19,20,23)
InChIKeyDUILKUZDRZSUPQ-UHFFFAOYSA-N
MW385.92 g/mol
LogP3.13
Rot. Bonds8

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

ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18087118) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18087118
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccc(Cl)s2)NC(=O)NC1CC
InChIInChI=1S/C17H24ClN3O3S/c1-4-12-15(16(22)24-6-3)13(20-17(23)19-12)10-21(5-2)9-11-7-8-14(18)25-11/h7-8,12H,4-6,9-10H2,1-3H3,(H2,19,20,23)
InChIKeyDUILKUZDRZSUPQ-UHFFFAOYSA-N
XLogP3.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 53.13
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-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18087118) is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]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-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CC)Cc2ccc(Cl)s2)NC(=O)NC1CC.
What is the InChIKey of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DUILKUZDRZSUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-4-12-15(16(22)24-6-3)13(20-17(23)19-12)10-21(5-2)9-11-7-8-14(18)25-11/h7-8,12H,4-6,9-10H2,1-3H3,(H2,19,20,23).
What are the key properties of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.92 g/mol, XLogP of 3.13, 8 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-ethylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18087118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).