N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide

C26H36N6O4 — CID 24980112

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O
InChIInChI=1S/C26H36N6O4/c1-5-7-11-15-32-24(34)19-13-10-9-12-18(19)20(29-32)25(35)31(16-17(3)4)21-22(27)30(14-8-6-2)26(36)28-23(21)33/h9-10,12-13,17H,5-8,11,14-16,27H2,1-4H3,(H,28,33,36)
InChIKeyXAYAOHXESDWJBJ-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.12
Rot. Bonds11

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 24980112) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID24980112
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O
InChIInChI=1S/C26H36N6O4/c1-5-7-11-15-32-24(34)19-13-10-9-12-18(19)20(29-32)25(35)31(16-17(3)4)21-22(27)30(14-8-6-2)26(36)28-23(21)33/h9-10,12-13,17H,5-8,11,14-16,27H2,1-4H3,(H,28,33,36)
InChIKeyXAYAOHXESDWJBJ-UHFFFAOYSA-N
XLogP3.12
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N,3-bis(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55340731
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)benzamide
CID 26200695
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 8922741
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-ethoxy-N-(2-methylpropyl)benzamide
CID 18084094
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,5-dimethyl-N-(2-methylpropyl)benzamide
CID 8922762
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)benzamide
CID 8922784
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)propanamide
CID 26200665
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
CID 26200722
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 24980898
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-N-(2-methylpropyl)thiophene-2-carboxamide
CID 24686909
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(furan-2-yl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 24687531
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 55376996

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide (CID 24980112) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is XAYAOHXESDWJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-5-7-11-15-32-24(34)19-13-10-9-12-18(19)20(29-32)25(35)31(16-17(3)4)21-22(27)30(14-8-6-2)26(36)28-23(21)33/h9-10,12-13,17H,5-8,11,14-16,27H2,1-4H3,(H,28,33,36).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.12, 11 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)-N-(2-methylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 24980112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).