[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C21H28ClN5O5 — CID 2543442

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C21H28ClN5O5/c1-4-5-10-27-18(23)16(19(29)25-21(27)31)26(11-8-13(2)3)15(28)12-32-20(30)14-7-6-9-24-17(14)22/h6-7,9,13H,4-5,8,10-12,23H2,1-3H3,(H,25,29,31)
InChIKeyIGNKHKCBQNZQSN-UHFFFAOYSA-N
MW465.94 g/mol
LogP2.20
Rot. Bonds10

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2543442) has the molecular formula C21H28ClN5O5 and a molecular weight of 465.94 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2543442
Molecular FormulaC21H28ClN5O5
Molecular Weight465.94 g/mol
Exact Mass465.18
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C21H28ClN5O5/c1-4-5-10-27-18(23)16(19(29)25-21(27)31)26(11-8-13(2)3)15(28)12-32-20(30)14-7-6-9-24-17(14)22/h6-7,9,13H,4-5,8,10-12,23H2,1-3H3,(H,25,29,31)
InChIKeyIGNKHKCBQNZQSN-UHFFFAOYSA-N
XLogP2.20
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2419067
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2634355
1-(Tert-butylcarbamoyl)ethyl 6-chloropyridine-3-carboxylate
CID 3227640
2-(Azepan-1-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 3257359
[Cyclohexyl(methyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 3693761
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2543442) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is IGNKHKCBQNZQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O5/c1-4-5-10-27-18(23)16(19(29)25-21(27)31)26(11-8-13(2)3)15(28)12-32-20(30)14-7-6-9-24-17(14)22/h6-7,9,13H,4-5,8,10-12,23H2,1-3H3,(H,25,29,31).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 465.94 g/mol, XLogP of 2.20, 10 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)-(3-methylbutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2543442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).