[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C18H17N5O7 — CID 2109108

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(=O)n(C)c1=O
InChIInChI=1S/C18H17N5O7/c1-21-14(19)13(17(28)22(2)18(21)29)11(24)8-30-12(25)7-23-16(27)10-6-4-3-5-9(10)15(26)20-23/h3-6H,7-8,19H2,1-2H3,(H,20,26)
InChIKeyPVLMAXUKYLWJQW-UHFFFAOYSA-N
MW415.36 g/mol
LogP-1.90
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2109108) has the molecular formula C18H17N5O7 and a molecular weight of 415.36 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2109108
Molecular FormulaC18H17N5O7
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(=O)n(C)c1=O
InChIInChI=1S/C18H17N5O7/c1-21-14(19)13(17(28)22(2)18(21)29)11(24)8-30-12(25)7-23-16(27)10-6-4-3-5-9(10)15(26)20-23/h3-6H,7-8,19H2,1-2H3,(H,20,26)
InChIKeyPVLMAXUKYLWJQW-UHFFFAOYSA-N
XLogP-1.90
TPSA168.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685958
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2366142
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2432056
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate
CID 4660681
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2352044
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4591089
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2434803
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4033338
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4549595
[2-(4-Amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 4850779
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225939
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2118576

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2109108) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is Cn1c(N)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is PVLMAXUKYLWJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O7/c1-21-14(19)13(17(28)22(2)18(21)29)11(24)8-30-12(25)7-23-16(27)10-6-4-3-5-9(10)15(26)20-23/h3-6H,7-8,19H2,1-2H3,(H,20,26).
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 415.36 g/mol, XLogP of -1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2109108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).