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

C20H18ClN5O5 — CID 25102657

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18ClN5O5/c1-25(15(27)11-31-19(29)13-7-8-14(21)23-9-13)16-17(22)26(20(30)24-18(16)28)10-12-5-3-2-4-6-12/h2-9H,10-11,22H2,1H3,(H,24,28,30)
InChIKeyCMCXBWJIRSSEKC-UHFFFAOYSA-N
MW443.85 g/mol
LogP1.04
Rot. Bonds6

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 25102657) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID25102657
Molecular FormulaC20H18ClN5O5
Molecular Weight443.85 g/mol
Exact Mass443.10
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18ClN5O5/c1-25(15(27)11-31-19(29)13-7-8-14(21)23-9-13)16-17(22)26(20(30)24-18(16)28)10-12-5-3-2-4-6-12/h2-9H,10-11,22H2,1H3,(H,24,28,30)
InChIKeyCMCXBWJIRSSEKC-UHFFFAOYSA-N
XLogP1.04
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 51.04
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
[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[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-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
[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-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 25102657) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is CMCXBWJIRSSEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-25(15(27)11-31-19(29)13-7-8-14(21)23-9-13)16-17(22)26(20(30)24-18(16)28)10-12-5-3-2-4-6-12/h2-9H,10-11,22H2,1H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 443.85 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 25102657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).