4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C19H20N4O4 — CID 41291091

IUPAC4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCOc1cccc2cc([C@H](C)Nc3c(C#N)c(=O)n(C)c(=O)n3C)oc12
InChIInChI=1S/C19H20N4O4/c1-5-26-14-8-6-7-12-9-15(27-16(12)14)11(2)21-17-13(10-20)18(24)23(4)19(25)22(17)3/h6-9,11,21H,5H2,1-4H3/t11-/m0/s1
InChIKeyBSSJDYXMNWHACG-NSHDSACASA-N
MW368.39 g/mol
LogP2.27
Rot. Bonds5

About 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 41291091) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID41291091
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCOc1cccc2cc([C@H](C)Nc3c(C#N)c(=O)n(C)c(=O)n3C)oc12
InChIInChI=1S/C19H20N4O4/c1-5-26-14-8-6-7-12-9-15(27-16(12)14)11(2)21-17-13(10-20)18(24)23(4)19(25)22(17)3/h6-9,11,21H,5H2,1-4H3/t11-/m0/s1
InChIKeyBSSJDYXMNWHACG-NSHDSACASA-N
XLogP2.27
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile with MolForge

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Related Compounds

7-methoxy-N-(2-morpholinoethyl)benzofuran-2-carboxamide
CID 6472686
N-[2-(3,4-diethoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 8781304
N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 10001331
7-methoxy-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 6473184
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-N-(3-morpholin-4-ylpropyl)-N'-phenylurea
CID 3245445
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-ethoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 24687341
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 24981990
N-[7-(hydroxyamino)-7-oxoheptyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 44299124
N-[[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 145965977
N-[[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 145967770
N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 145976911
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-ethoxy-3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 24686560

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 41291091) is 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCOc1cccc2cc([C@H](C)Nc3c(C#N)c(=O)n(C)c(=O)n3C)oc12.
What is the InChIKey of 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is BSSJDYXMNWHACG-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N4O4/c1-5-26-14-8-6-7-12-9-15(27-16(12)14)11(2)21-17-13(10-20)18(24)23(4)19(25)22(17)3/h6-9,11,21H,5H2,1-4H3/t11-/m0/s1.
What are the key properties of 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 368.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 41291091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).