N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide

C22H28N5O4+ — CID 8829038

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C[n+]2ccc3ccccc3c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O4/c1-3-4-10-27-20(23)19(21(29)24-22(27)30)26(12-13-31-2)18(28)15-25-11-9-16-7-5-6-8-17(16)14-25/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H2-,23,24,29,30)/p+1
InChIKeyJCQZVPYUVUQTKV-UHFFFAOYSA-O
MW426.50 g/mol
LogP1.04
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide (PubChem CID 8829038) has the molecular formula C22H28N5O4+ and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide
PubChem CID8829038
Molecular FormulaC22H28N5O4+
Molecular Weight426.50 g/mol
Exact Mass426.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C[n+]2ccc3ccccc3c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O4/c1-3-4-10-27-20(23)19(21(29)24-22(27)30)26(12-13-31-2)18(28)15-25-11-9-16-7-5-6-8-17(16)14-25/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H2-,23,24,29,30)/p+1
InChIKeyJCQZVPYUVUQTKV-UHFFFAOYSA-O
XLogP1.04
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8717753
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 43032737
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenoxy)-N-(2-methoxyethyl)acetamide
CID 7505925
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135870952
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 16539566
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894420
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(azocan-1-yl)-N-(2-methoxyethyl)acetamide
CID 8583535
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 26186152
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18290339
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 55488790
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide (CID 8829038) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide is CCCCn1c(N)c(N(CCOC)C(=O)C[n+]2ccc3ccccc3c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide?
The InChIKey is JCQZVPYUVUQTKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O4/c1-3-4-10-27-20(23)19(21(29)24-22(27)30)26(12-13-31-2)18(28)15-25-11-9-16-7-5-6-8-17(16)14-25/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H2-,23,24,29,30)/p+1.
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide has a molecular weight of 426.50 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 8829038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).