[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate

C21H19N3O5 — CID 2118534

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C21H19N3O5/c1-23-18(22)17(19(26)24(2)21(23)28)16(25)12-29-20(27)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12,22H2,1-2H3
InChIKeyNCRYHZZQNYUDRE-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.37
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate (PubChem CID 2118534) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate
PubChem CID2118534
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C21H19N3O5/c1-23-18(22)17(19(26)24(2)21(23)28)16(25)12-29-20(27)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12,22H2,1-2H3
InChIKeyNCRYHZZQNYUDRE-UHFFFAOYSA-N
XLogP1.37
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate (CID 2118534) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate is Cn1c(N)c(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is NCRYHZZQNYUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-23-18(22)17(19(26)24(2)21(23)28)16(25)12-29-20(27)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12,22H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 393.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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] 4-phenylbenzoate is sourced from PubChem (CID 2118534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).