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

C18H20BrN3O4S — CID 39983716

IUPACethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C18H20BrN3O4S/c1-3-25-17(23)15-12(10-22(2)9-11-6-7-14(19)27-11)20-18(24)21-16(15)13-5-4-8-26-13/h4-8,16H,3,9-10H2,1-2H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyUCNZYUHHLKFCKX-INIZCTEOSA-N
MW454.35 g/mol
LogP3.41
Rot. Bonds7

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

ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39983716) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39983716
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Nameethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C18H20BrN3O4S/c1-3-25-17(23)15-12(10-22(2)9-11-6-7-14(19)27-11)20-18(24)21-16(15)13-5-4-8-26-13/h4-8,16H,3,9-10H2,1-2H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyUCNZYUHHLKFCKX-INIZCTEOSA-N
XLogP3.41
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695052
ethyl (4R)-4-(furan-2-yl)-6-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810310
ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695046
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55542836
ethyl 6-[(N-ethylanilino)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55437835
ethyl 6-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46444140
ethyl 6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24567386
ethyl 4-(furan-2-yl)-6-[[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55445545
ethyl 6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8749857
ethyl 6-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573644
[2-(dimethylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 8695047
ethyl 6-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46595489

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39983716) is ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)N[C@H]1c1ccco1.
What is the InChIKey of ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UCNZYUHHLKFCKX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-3-25-17(23)15-12(10-22(2)9-11-6-7-14(19)27-11)20-18(24)21-16(15)13-5-4-8-26-13/h4-8,16H,3,9-10H2,1-2H3,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 454.35 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39983716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).