N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide

C22H27N5O6 — CID 16550144

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O6/c1-4-5-10-26-17(23)16(18(28)24-22(26)32)25(11-12-33-3)19(29)13(2)27-20(30)14-8-6-7-9-15(14)21(27)31/h6-9,13H,4-5,10-12,23H2,1-3H3,(H,24,28,32)
InChIKeyFIRHXZZYBIEQHJ-UHFFFAOYSA-N
MW457.49 g/mol
LogP0.58
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 16550144) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide
PubChem CID16550144
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O6/c1-4-5-10-26-17(23)16(18(28)24-22(26)32)25(11-12-33-3)19(29)13(2)27-20(30)14-8-6-7-9-15(14)21(27)31/h6-9,13H,4-5,10-12,23H2,1-3H3,(H,24,28,32)
InChIKeyFIRHXZZYBIEQHJ-UHFFFAOYSA-N
XLogP0.58
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide (CID 16550144) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide is CCCCn1c(N)c(N(CCOC)C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is FIRHXZZYBIEQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-4-5-10-26-17(23)16(18(28)24-22(26)32)25(11-12-33-3)19(29)13(2)27-20(30)14-8-6-7-9-15(14)21(27)31/h6-9,13H,4-5,10-12,23H2,1-3H3,(H,24,28,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 457.49 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 16550144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).