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

C19H28N5O4+ — CID 8717753

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C[n+]2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O4/c1-4-5-10-24-17(20)16(18(26)21-19(24)27)23(11-12-28-3)15(25)13-22-9-7-6-8-14(22)2/h6-9H,4-5,10-13H2,1-3H3,(H2-,20,21,26,27)/p+1
InChIKeySSANHLLIFORCGP-UHFFFAOYSA-O
MW390.46 g/mol
LogP0.19
Rot. Bonds9

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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 8717753) has the molecular formula C19H28N5O4+ and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
PubChem CID8717753
Molecular FormulaC19H28N5O4+
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C[n+]2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O4/c1-4-5-10-24-17(20)16(18(26)21-19(24)27)23(11-12-28-3)15(25)13-22-9-7-6-8-14(22)2/h6-9H,4-5,10-13H2,1-3H3,(H2-,20,21,26,27)/p+1
InChIKeySSANHLLIFORCGP-UHFFFAOYSA-O
XLogP0.19
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.19
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

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CID 26186064
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CID 8583535
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
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CID 135870952
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 16539566
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18290339
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CID 55488790
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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide (CID 8717753) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide is CCCCn1c(N)c(N(CCOC)C(=O)C[n+]2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is SSANHLLIFORCGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N5O4/c1-4-5-10-24-17(20)16(18(26)21-19(24)27)23(11-12-28-3)15(25)13-22-9-7-6-8-14(22)2/h6-9H,4-5,10-13H2,1-3H3,(H2-,20,21,26,27)/p+1.
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 390.46 g/mol, XLogP of 0.19, 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)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8717753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).