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

C21H26N4O6 — CID 4850779

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)c(=O)n(C)c1=O
InChIInChI=1S/C21H26N4O6/c1-5-8-25-18(22)17(20(29)24(4)21(25)30)15(26)11-31-16(27)10-23-19(28)14-7-6-12(2)13(3)9-14/h6-7,9H,5,8,10-11,22H2,1-4H3,(H,23,28)
InChIKeyOCSDHOXTTCEAKZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP0.31
Rot. Bonds8

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

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 4850779) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID4850779
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)c(=O)n(C)c1=O
InChIInChI=1S/C21H26N4O6/c1-5-8-25-18(22)17(20(29)24(4)21(25)30)15(26)11-31-16(27)10-23-19(28)14-7-6-12(2)13(3)9-14/h6-7,9H,5,8,10-11,22H2,1-4H3,(H,23,28)
InChIKeyOCSDHOXTTCEAKZ-UHFFFAOYSA-N
XLogP0.31
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 4850779) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(C)c(C)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] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is OCSDHOXTTCEAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-5-8-25-18(22)17(20(29)24(4)21(25)30)15(26)11-31-16(27)10-23-19(28)14-7-6-12(2)13(3)9-14/h6-7,9H,5,8,10-11,22H2,1-4H3,(H,23,28).
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 430.46 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 4850779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).