[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate

C19H22ClN3O6 — CID 3474098

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C19H22ClN3O6/c1-10(2)8-23-16(21)15(17(25)22(3)19(23)27)13(24)9-29-18(26)12-7-11(20)5-6-14(12)28-4/h5-7,10H,8-9,21H2,1-4H3
InChIKeyFSVLQJGYPQCIGW-UHFFFAOYSA-N
MW423.85 g/mol
LogP1.49
Rot. Bonds7

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 3474098) has the molecular formula C19H22ClN3O6 and a molecular weight of 423.85 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID3474098
Molecular FormulaC19H22ClN3O6
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C19H22ClN3O6/c1-10(2)8-23-16(21)15(17(25)22(3)19(23)27)13(24)9-29-18(26)12-7-11(20)5-6-14(12)28-4/h5-7,10H,8-9,21H2,1-4H3
InChIKeyFSVLQJGYPQCIGW-UHFFFAOYSA-N
XLogP1.49
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3906039
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870757
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7587912
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2103460
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-bromobenzoate
CID 3285427
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55317960
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 5162739
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3893733
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734751
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 16527168
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 4025398

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 3474098) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is FSVLQJGYPQCIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6/c1-10(2)8-23-16(21)15(17(25)22(3)19(23)27)13(24)9-29-18(26)12-7-11(20)5-6-14(12)28-4/h5-7,10H,8-9,21H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 423.85 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 3474098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).