N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide

C32H33N5O6 — CID 166630930

IUPACN-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide
SMILESCOc1ccc(-c2cc(NC(=O)COCC(=O)N(C)CC(=O)NCc3ccccc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C32H33N5O6/c1-37(19-29(38)33-18-22-7-5-4-6-8-22)31(40)21-43-20-30(39)35-28-17-27(23-9-13-25(41-2)14-10-23)34-32(36-28)24-11-15-26(42-3)16-12-24/h4-17H,18-21H2,1-3H3,(H,33,38)(H,34,35,36,39)
InChIKeyRRRKTSXIULFMTD-UHFFFAOYSA-N
MW583.65 g/mol
LogP3.56
Rot. Bonds13

About N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide

N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide (PubChem CID 166630930) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide
PubChem CID166630930
Molecular FormulaC32H33N5O6
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC NameN-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide
SMILESCOc1ccc(-c2cc(NC(=O)COCC(=O)N(C)CC(=O)NCc3ccccc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C32H33N5O6/c1-37(19-29(38)33-18-22-7-5-4-6-8-22)31(40)21-43-20-30(39)35-28-17-27(23-9-13-25(41-2)14-10-23)34-32(36-28)24-11-15-26(42-3)16-12-24/h4-17H,18-21H2,1-3H3,(H,33,38)(H,34,35,36,39)
InChIKeyRRRKTSXIULFMTD-UHFFFAOYSA-N
XLogP3.56
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide?
The IUPAC name of N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide (CID 166630930) is N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide.
What is the SMILES notation for N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide?
The canonical SMILES for N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide is COc1ccc(-c2cc(NC(=O)COCC(=O)N(C)CC(=O)NCc3ccccc3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide?
The InChIKey is RRRKTSXIULFMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-37(19-29(38)33-18-22-7-5-4-6-8-22)31(40)21-43-20-30(39)35-28-17-27(23-9-13-25(41-2)14-10-23)34-32(36-28)24-11-15-26(42-3)16-12-24/h4-17H,18-21H2,1-3H3,(H,33,38)(H,34,35,36,39).
What are the key properties of N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide?
N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide has a molecular weight of 583.65 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]-methylamino]acetamide is sourced from PubChem (CID 166630930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).