N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide

C23H35N5O5 — CID 24816791

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C23H35N5O5/c1-4-5-11-27-19(24)18(20(30)25-23(27)33)26(12-10-14(2)3)17(29)13-28-21(31)15-8-6-7-9-16(15)22(28)32/h14-16H,4-13,24H2,1-3H3,(H,25,30,33)
InChIKeyRQYFIOVLFQKNQL-UHFFFAOYSA-N
MW461.56 g/mol
LogP1.47
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide (PubChem CID 24816791) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
PubChem CID24816791
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C23H35N5O5/c1-4-5-11-27-19(24)18(20(30)25-23(27)33)26(12-10-14(2)3)17(29)13-28-21(31)15-8-6-7-9-16(15)22(28)32/h14-16H,4-13,24H2,1-3H3,(H,25,30,33)
InChIKeyRQYFIOVLFQKNQL-UHFFFAOYSA-N
XLogP1.47
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
CID 2536558
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(3-methylbutyl)cyclopropane-1-carboxamide
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N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51262599
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55755418
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(oxolan-2-ylmethoxy)propanamide
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N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 26185400
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
CID 55338175
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-cyclohexylpropanamide
CID 42999818
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CID 55882526
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43012479
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)acetamide
CID 11940307

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide (CID 24816791) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=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-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
The InChIKey is RQYFIOVLFQKNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-4-5-11-27-19(24)18(20(30)25-23(27)33)26(12-10-14(2)3)17(29)13-28-21(31)15-8-6-7-9-16(15)22(28)32/h14-16H,4-13,24H2,1-3H3,(H,25,30,33).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 461.56 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 24816791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).