ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate

C22H31N5O5 — CID 55600789

IUPACethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(C(=O)OCC)c(C)n2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O5/c1-6-8-11-26-18(23)17(19(28)25-22(26)31)27(12-13(3)4)20(29)16-10-9-15(14(5)24-16)21(30)32-7-2/h9-10,13H,6-8,11-12,23H2,1-5H3,(H,25,28,31)
InChIKeyBNBLRXPSYOZNOX-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.10
Rot. Bonds9

About ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55600789) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55600789
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nameethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(C(=O)OCC)c(C)n2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O5/c1-6-8-11-26-18(23)17(19(28)25-22(26)31)27(12-13(3)4)20(29)16-10-9-15(14(5)24-16)21(30)32-7-2/h9-10,13H,6-8,11-12,23H2,1-5H3,(H,25,28,31)
InChIKeyBNBLRXPSYOZNOX-UHFFFAOYSA-N
XLogP2.10
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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)-6-methyl-N-(2-methylpropyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41499066
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)-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 55376996
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)propanamide
CID 26200665
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2650023
methyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)carbamoyl]pyridine-3-carboxylate
CID 30748038
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-(4-methylphenoxy)-N-(2-methylpropyl)propanamide
CID 55339639

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate (CID 55600789) is ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate is CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(C(=O)OCC)c(C)n2)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is BNBLRXPSYOZNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-6-8-11-26-18(23)17(19(28)25-22(26)31)27(12-13(3)4)20(29)16-10-9-15(14(5)24-16)21(30)32-7-2/h9-10,13H,6-8,11-12,23H2,1-5H3,(H,25,28,31).
What are the key properties of ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55600789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).