[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C18H18N4O6 — CID 7705452

IUPAC[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18N4O6/c1-21-15(19)14(16(25)20-18(21)27)12(23)9-28-17(26)10-4-6-11(7-5-10)22-8-2-3-13(22)24/h4-7H,2-3,8-9,19H2,1H3,(H,20,25,27)
InChIKeyPHVLKUYLXCYHSS-UHFFFAOYSA-N
MW386.36 g/mol
LogP-0.18
Rot. Bonds5

About [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 7705452) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID7705452
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18N4O6/c1-21-15(19)14(16(25)20-18(21)27)12(23)9-28-17(26)10-4-6-11(7-5-10)22-8-2-3-13(22)24/h4-7H,2-3,8-9,19H2,1H3,(H,20,25,27)
InChIKeyPHVLKUYLXCYHSS-UHFFFAOYSA-N
XLogP-0.18
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7696198
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 3342322
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-hydroxybenzoate
CID 8647274
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324
[2-(4-bromophenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 3557850
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8950999
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7715360
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7699886
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3,4-dimethoxybenzoate
CID 8649056
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952818
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7560939

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 7705452) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is Cn1c(N)c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is PHVLKUYLXCYHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-21-15(19)14(16(25)20-18(21)27)12(23)9-28-17(26)10-4-6-11(7-5-10)22-8-2-3-13(22)24/h4-7H,2-3,8-9,19H2,1H3,(H,20,25,27).
What are the key properties of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 386.36 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7705452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).