N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide

C31H33N3O6 — CID 10239668

IUPACN-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
SMILESCOc1nc(Oc2ccccc2)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1
InChIInChI=1S/C31H33N3O6/c1-18-15-22-23(31(4,5)40-30(22,2)3)17-19(18)16-21-13-14-24(38-21)26(35)32-25-27(36-6)33-29(34-28(25)37-7)39-20-11-9-8-10-12-20/h8-15,17H,16H2,1-7H3,(H,32,35)
InChIKeyWZMAZYRRSBHRIG-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.53
Rot. Bonds8

About N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide

N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide (PubChem CID 10239668) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
PubChem CID10239668
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC NameN-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
SMILESCOc1nc(Oc2ccccc2)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1
InChIInChI=1S/C31H33N3O6/c1-18-15-22-23(31(4,5)40-30(22,2)3)17-19(18)16-21-13-14-24(38-21)26(35)32-25-27(36-6)33-29(34-28(25)37-7)39-20-11-9-8-10-12-20/h8-15,17H,16H2,1-7H3,(H,32,35)
InChIKeyWZMAZYRRSBHRIG-UHFFFAOYSA-N
XLogP6.53
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide (CID 10239668) is N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide is COc1nc(Oc2ccccc2)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1.
What is the InChIKey of N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
The InChIKey is WZMAZYRRSBHRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-18-15-22-23(31(4,5)40-30(22,2)3)17-19(18)16-21-13-14-24(38-21)26(35)32-25-27(36-6)33-29(34-28(25)37-7)39-20-11-9-8-10-12-20/h8-15,17H,16H2,1-7H3,(H,32,35).
What are the key properties of N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxy-2-phenoxypyrimidin-5-yl)-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 10239668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).