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

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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).