ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate

C36H42N4O7 — CID 10218861

IUPACethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1
InChIInChI=1S/C36H42N4O7/c1-9-45-29(41)21-40(20-23-13-11-10-12-14-23)34-38-32(43-7)30(33(39-34)44-8)37-31(42)28-16-15-25(46-28)18-24-19-27-26(17-22(24)2)35(3,4)47-36(27,5)6/h10-17,19H,9,18,20-21H2,1-8H3,(H,37,42)
InChIKeyVKYGSMKQMXHHRL-UHFFFAOYSA-N
MW642.75 g/mol
LogP6.31
Rot. Bonds12

About ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate

ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate (PubChem CID 10218861) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate
PubChem CID10218861
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Nameethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)c1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1
InChIInChI=1S/C36H42N4O7/c1-9-45-29(41)21-40(20-23-13-11-10-12-14-23)34-38-32(43-7)30(33(39-34)44-8)37-31(42)28-16-15-25(46-28)18-24-19-27-26(17-22(24)2)35(3,4)47-36(27,5)6/h10-17,19H,9,18,20-21H2,1-8H3,(H,37,42)
InChIKeyVKYGSMKQMXHHRL-UHFFFAOYSA-N
XLogP6.31
TPSA125.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate (CID 10218861) is ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)c1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1.
What is the InChIKey of ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate?
The InChIKey is VKYGSMKQMXHHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-9-45-29(41)21-40(20-23-13-11-10-12-14-23)34-38-32(43-7)30(33(39-34)44-8)37-31(42)28-16-15-25(46-28)18-24-19-27-26(17-22(24)2)35(3,4)47-36(27,5)6/h10-17,19H,9,18,20-21H2,1-8H3,(H,37,42).
What are the key properties of ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate?
ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate has a molecular weight of 642.75 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate is sourced from PubChem (CID 10218861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).