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

C20H21F2N3O4 — CID 8638515

IUPACethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN[C@H](C)c2ccc(F)c(F)c2)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C20H21F2N3O4/c1-3-28-19(26)17-15(24-20(27)25-18(17)16-5-4-8-29-16)10-23-11(2)12-6-7-13(21)14(22)9-12/h4-9,11,18,23H,3,10H2,1-2H3,(H2,24,25,27)/t11-,18+/m1/s1
InChIKeyARLWHVYGTRSEQC-ZMZPIMSZSA-N
MW405.40 g/mol
LogP3.08
Rot. Bonds7

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

ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8638515) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8638515
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Nameethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN[C@H](C)c2ccc(F)c(F)c2)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C20H21F2N3O4/c1-3-28-19(26)17-15(24-20(27)25-18(17)16-5-4-8-29-16)10-23-11(2)12-6-7-13(21)14(22)9-12/h4-9,11,18,23H,3,10H2,1-2H3,(H2,24,25,27)/t11-,18+/m1/s1
InChIKeyARLWHVYGTRSEQC-ZMZPIMSZSA-N
XLogP3.08
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 136522883
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
ethyl 6-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573644
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 60609249
ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9307537
ethyl 6-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46444140
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55542836
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 4-(furan-2-yl)-2-oxo-6-[[2-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55578768
ethyl (4R)-6-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27927097

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8638515) is ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN[C@H](C)c2ccc(F)c(F)c2)NC(=O)N[C@H]1c1ccco1.
What is the InChIKey of ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ARLWHVYGTRSEQC-ZMZPIMSZSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-3-28-19(26)17-15(24-20(27)25-18(17)16-5-4-8-29-16)10-23-11(2)12-6-7-13(21)14(22)9-12/h4-9,11,18,23H,3,10H2,1-2H3,(H2,24,25,27)/t11-,18+/m1/s1.
What are the key properties of ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 405.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8638515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).