ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H27N3O4S — CID 92690452

IUPACethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2ccco2)C2CCCC2)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C22H27N3O4S/c1-2-28-21(26)19-17(23-22(27)24-20(19)18-10-6-12-30-18)14-25(15-7-3-4-8-15)13-16-9-5-11-29-16/h5-6,9-12,15,20H,2-4,7-8,13-14H2,1H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyVZOYQFCORUGWIV-HXUWFJFHSA-N
MW429.54 g/mol
LogP3.96
Rot. Bonds8

About ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92690452) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92690452
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nameethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2ccco2)C2CCCC2)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C22H27N3O4S/c1-2-28-21(26)19-17(23-22(27)24-20(19)18-10-6-12-30-18)14-25(15-7-3-4-8-15)13-16-9-5-11-29-16/h5-6,9-12,15,20H,2-4,7-8,13-14H2,1H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyVZOYQFCORUGWIV-HXUWFJFHSA-N
XLogP3.96
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276924
ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42919985
ethyl (4R)-6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607865
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276918
ethyl 6-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46595489
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155548366
ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253635
ethyl (4R)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11920285
ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 112780908
ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690432

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92690452) is ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(Cc2ccco2)C2CCCC2)NC(=O)N[C@@H]1c1cccs1.
What is the InChIKey of ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VZOYQFCORUGWIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-2-28-21(26)19-17(23-22(27)24-20(19)18-10-6-12-30-18)14-25(15-7-3-4-8-15)13-16-9-5-11-29-16/h5-6,9-12,15,20H,2-4,7-8,13-14H2,1H3,(H2,23,24,27)/t20-/m1/s1.
What are the key properties of ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92690452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).