N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

C22H29N7O3 — CID 43038159

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Cn3cncn3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N7O3/c1-4-5-10-28-19(23)18(20(30)26-22(28)32)29(11-15(2)3)21(31)17-8-6-16(7-9-17)12-27-14-24-13-25-27/h6-9,13-15H,4-5,10-12,23H2,1-3H3,(H,26,30,32)
InChIKeyJFBKCPYESVWOEO-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.86
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 43038159) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID43038159
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Cn3cncn3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N7O3/c1-4-5-10-28-19(23)18(20(30)26-22(28)32)29(11-15(2)3)21(31)17-8-6-16(7-9-17)12-27-14-24-13-25-27/h6-9,13-15H,4-5,10-12,23H2,1-3H3,(H,26,30,32)
InChIKeyJFBKCPYESVWOEO-UHFFFAOYSA-N
XLogP1.86
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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)-4-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 24980898
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 55882538
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-(diethylsulfamoyl)-N-(3-methylbutyl)benzamide
CID 16550078
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-4-(phenoxymethyl)benzamide
CID 55338202
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)-6-chloro-N-ethylpyridine-3-carboxamide
CID 29309904
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 55623702
ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55600789

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 43038159) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Cn3cncn3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is JFBKCPYESVWOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-4-5-10-28-19(23)18(20(30)26-22(28)32)29(11-15(2)3)21(31)17-8-6-16(7-9-17)12-27-14-24-13-25-27/h6-9,13-15H,4-5,10-12,23H2,1-3H3,(H,26,30,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 439.52 g/mol, XLogP of 1.86, 9 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-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 43038159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).