[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C20H29N5O5 — CID 2650023

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2cccn2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O5/c1-5-6-10-24-17(21)16(18(27)22-20(24)29)25(11-13(2)3)15(26)12-30-19(28)14-8-7-9-23(14)4/h7-9,13H,5-6,10-12,21H2,1-4H3,(H,22,27,29)
InChIKeyPHRCPLKKAPCNKQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.10
Rot. Bonds9

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2650023) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2650023
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2cccn2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O5/c1-5-6-10-24-17(21)16(18(27)22-20(24)29)25(11-13(2)3)15(26)12-30-19(28)14-8-7-9-23(14)4/h7-9,13H,5-6,10-12,21H2,1-4H3,(H,22,27,29)
InChIKeyPHRCPLKKAPCNKQ-UHFFFAOYSA-N
XLogP1.10
TPSA132.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate 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

[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886348
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)-4-chloro-N-(2-methylpropyl)butanamide
CID 2393558
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)-2-methyl-N-(2-methylpropyl)benzamide
CID 26200695
ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55600789
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866104
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)-N-(2-methylpropyl)-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 24980854
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(2-methylpropyl)propanamide
CID 38909026
6-amino-1-butyl-5-[methyl(2-methylpropyl)amino]pyrimidine-2,4-dione
CID 47281812
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-cyclopentyl-N-(2-methylpropyl)acetamide
CID 18084090

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2650023) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2cccn2C)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is PHRCPLKKAPCNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-5-6-10-24-17(21)16(18(27)22-20(24)29)25(11-13(2)3)15(26)12-30-19(28)14-8-7-9-23(14)4/h7-9,13H,5-6,10-12,21H2,1-4H3,(H,22,27,29).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2650023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).