N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide

C21H38N5O3+ — CID 8583532

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide
SMILESCCCCN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H37N5O3/c1-4-5-13-25(17(27)15-24-11-9-7-6-8-10-12-24)18-19(22)26(14-16(2)3)21(29)23-20(18)28/h16H,4-15,22H2,1-3H3,(H,23,28,29)/p+1
InChIKeyQBOLUUJAJFULIX-UHFFFAOYSA-O
MW408.57 g/mol
LogP0.76
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide (PubChem CID 8583532) has the molecular formula C21H38N5O3+ and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide
PubChem CID8583532
Molecular FormulaC21H38N5O3+
Molecular Weight408.57 g/mol
Exact Mass408.30
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide
SMILESCCCCN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H37N5O3/c1-4-5-13-25(17(27)15-24-11-9-7-6-8-10-12-24)18-19(22)26(14-16(2)3)21(29)23-20(18)28/h16H,4-15,22H2,1-3H3,(H,23,28,29)/p+1
InChIKeyQBOLUUJAJFULIX-UHFFFAOYSA-O
XLogP0.76
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide with MolForge

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azepan-1-ium-1-yl)-N-(2-methylpropyl)acetamide
CID 2406568
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexyl(methyl)amino]acetamide
CID 4818322
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexylmethyl(methyl)amino]acetamide
CID 36648831
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-morpholin-4-ium-4-ylacetamide
CID 2469948
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682212
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655260
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2-ethylpiperidin-1-yl)acetamide
CID 42999301
1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094118
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,6-dimethylphenoxy)acetamide
CID 26211241
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(4-methylphenoxy)acetamide
CID 26211215
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide (CID 8583532) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide is CCCCN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide?
The InChIKey is QBOLUUJAJFULIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37N5O3/c1-4-5-13-25(17(27)15-24-11-9-7-6-8-10-12-24)18-19(22)26(14-16(2)3)21(29)23-20(18)28/h16H,4-15,22H2,1-3H3,(H,23,28,29)/p+1.
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide has a molecular weight of 408.57 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide is sourced from PubChem (CID 8583532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).