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

C16H20ClN3O3S — CID 8554510

IUPACethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCN(CC1=C(C(=O)OCC)CNC(=O)N1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3O3S/c1-3-7-20(9-11-5-6-14(17)24-11)10-13-12(15(21)23-4-2)8-18-16(22)19-13/h3,5-6H,1,4,7-10H2,2H3,(H2,18,19,22)
InChIKeyGQOPACDTQMINNA-UHFFFAOYSA-N
MW369.87 g/mol
LogP2.52
Rot. Bonds8

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

ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8554510) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8554510
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Nameethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCN(CC1=C(C(=O)OCC)CNC(=O)N1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3O3S/c1-3-7-20(9-11-5-6-14(17)24-11)10-13-12(15(21)23-4-2)8-18-16(22)19-13/h3,5-6H,1,4,7-10H2,2H3,(H2,18,19,22)
InChIKeyGQOPACDTQMINNA-UHFFFAOYSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8554510) is ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCN(CC1=C(C(=O)OCC)CNC(=O)N1)Cc1ccc(Cl)s1.
What is the InChIKey of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GQOPACDTQMINNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c1-3-7-20(9-11-5-6-14(17)24-11)10-13-12(15(21)23-4-2)8-18-16(22)19-13/h3,5-6H,1,4,7-10H2,2H3,(H2,18,19,22).
What are the key properties of ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 369.87 g/mol, XLogP of 2.52, 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-prop-2-enylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8554510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).