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

C15H20ClN3O3S — CID 39912399

IUPACethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)N[C@H]1C
InChIInChI=1S/C15H20ClN3O3S/c1-4-22-14(20)13-9(2)17-15(21)18-11(13)8-19(3)7-10-5-6-12(16)23-10/h5-6,9H,4,7-8H2,1-3H3,(H2,17,18,21)/t9-/m0/s1
InChIKeyFIYVIKDRSICKDW-VIFPVBQESA-N
MW357.86 g/mol
LogP2.35
Rot. Bonds6

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

ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39912399) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39912399
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC Nameethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)N[C@H]1C
InChIInChI=1S/C15H20ClN3O3S/c1-4-22-14(20)13-9(2)17-15(21)18-11(13)8-19(3)7-10-5-6-12(16)23-10/h5-6,9H,4,7-8H2,1-3H3,(H2,17,18,21)/t9-/m0/s1
InChIKeyFIYVIKDRSICKDW-VIFPVBQESA-N
XLogP2.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39912399) is ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(Cl)s2)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FIYVIKDRSICKDW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20ClN3O3S/c1-4-22-14(20)13-9(2)17-15(21)18-11(13)8-19(3)7-10-5-6-12(16)23-10/h5-6,9H,4,7-8H2,1-3H3,(H2,17,18,21)/t9-/m0/s1.
What are the key properties of ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 357.86 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39912399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).