[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate

C21H25N3O5 — CID 8536027

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
SMILESCCCn1c(N)c(C(=O)COC(=O)Cc2ccc3c(c2)CCCC3)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N3O5/c1-2-9-24-19(22)18(20(27)23-21(24)28)16(25)12-29-17(26)11-13-7-8-14-5-3-4-6-15(14)10-13/h7-8,10H,2-6,9,11-12,22H2,1H3,(H,23,27,28)
InChIKeyIGJXNYOBTCAZBR-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.38
Rot. Bonds7

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate (PubChem CID 8536027) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
PubChem CID8536027
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
SMILESCCCn1c(N)c(C(=O)COC(=O)Cc2ccc3c(c2)CCCC3)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N3O5/c1-2-9-24-19(22)18(20(27)23-21(24)28)16(25)12-29-17(26)11-13-7-8-14-5-3-4-6-15(14)10-13/h7-8,10H,2-6,9,11-12,22H2,1H3,(H,23,27,28)
InChIKeyIGJXNYOBTCAZBR-UHFFFAOYSA-N
XLogP1.38
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9336775
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7704559
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718328
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578533
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-bromobenzoate
CID 7783540
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725732
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 40898611
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838704
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7873248
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7698017
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663893
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809896

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate (CID 8536027) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate is CCCn1c(N)c(C(=O)COC(=O)Cc2ccc3c(c2)CCCC3)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The InChIKey is IGJXNYOBTCAZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-9-24-19(22)18(20(27)23-21(24)28)16(25)12-29-17(26)11-13-7-8-14-5-3-4-6-15(14)10-13/h7-8,10H,2-6,9,11-12,22H2,1H3,(H,23,27,28).
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate has a molecular weight of 399.45 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate is sourced from PubChem (CID 8536027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).