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

C16H22ClN3O3S — CID 18103305

IUPACethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccc(Cl)s2)NC(=O)NC1C
InChIInChI=1S/C16H22ClN3O3S/c1-4-20(8-11-6-7-13(17)24-11)9-12-14(15(21)23-5-2)10(3)18-16(22)19-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,19,22)
InChIKeyDLGWYAKEHWFCAJ-UHFFFAOYSA-N
MW371.89 g/mol
LogP2.74
Rot. Bonds7

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

ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18103305) 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-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18103305
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccc(Cl)s2)NC(=O)NC1C
InChIInChI=1S/C16H22ClN3O3S/c1-4-20(8-11-6-7-13(17)24-11)9-12-14(15(21)23-5-2)10(3)18-16(22)19-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,19,22)
InChIKeyDLGWYAKEHWFCAJ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18103305) is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-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-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CC)Cc2ccc(Cl)s2)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DLGWYAKEHWFCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-4-20(8-11-6-7-13(17)24-11)9-12-14(15(21)23-5-2)10(3)18-16(22)19-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,19,22).
What are the key properties of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-4-methyl-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-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18103305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).