[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate

C17H18ClN3O5 — CID 7838693

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H18ClN3O5/c1-3-7-21-14(19)13(15(23)20(2)17(21)25)12(22)9-26-16(24)10-5-4-6-11(18)8-10/h4-6,8H,3,7,9,19H2,1-2H3
InChIKeyMYDGGPCTLXCCEL-UHFFFAOYSA-N
MW379.80 g/mol
LogP1.23
Rot. Bonds6

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate (PubChem CID 7838693) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
PubChem CID7838693
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H18ClN3O5/c1-3-7-21-14(19)13(15(23)20(2)17(21)25)12(22)9-26-16(24)10-5-4-6-11(18)8-10/h4-6,8H,3,7,9,19H2,1-2H3
InChIKeyMYDGGPCTLXCCEL-UHFFFAOYSA-N
XLogP1.23
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate with MolForge

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Related Compounds

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 7797347
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] benzoate
CID 7868471
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838704
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chlorobenzoate
CID 7775795
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011633
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021721
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867659
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-bromobenzoate
CID 3285427
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7864226
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] furan-2-carboxylate
CID 7814367
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 16503874

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate (CID 7838693) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate is CCCn1c(N)c(C(=O)COC(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is MYDGGPCTLXCCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-3-7-21-14(19)13(15(23)20(2)17(21)25)12(22)9-26-16(24)10-5-4-6-11(18)8-10/h4-6,8H,3,7,9,19H2,1-2H3.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 379.80 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 7838693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).