(3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate

C17H20N2O4 — CID 87011717

IUPAC(3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cc(OC(=O)Cn2ccc(=O)n(C)c2=O)cc(C(C)C)c1
InChIInChI=1S/C17H20N2O4/c1-11(2)13-7-12(3)8-14(9-13)23-16(21)10-19-6-5-15(20)18(4)17(19)22/h5-9,11H,10H2,1-4H3
InChIKeyMRWIEUVENMHFQD-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.58
Rot. Bonds4

About (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate

(3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 87011717) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name(3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID87011717
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cc(OC(=O)Cn2ccc(=O)n(C)c2=O)cc(C(C)C)c1
InChIInChI=1S/C17H20N2O4/c1-11(2)13-7-12(3)8-14(9-13)23-16(21)10-19-6-5-15(20)18(4)17(19)22/h5-9,11H,10H2,1-4H3
InChIKeyMRWIEUVENMHFQD-UHFFFAOYSA-N
XLogP1.58
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate (CID 87011717) is (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate is Cc1cc(OC(=O)Cn2ccc(=O)n(C)c2=O)cc(C(C)C)c1.
What is the InChIKey of (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is MRWIEUVENMHFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(2)13-7-12(3)8-14(9-13)23-16(21)10-19-6-5-15(20)18(4)17(19)22/h5-9,11H,10H2,1-4H3.
What are the key properties of (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate?
(3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 316.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-ylphenyl) 2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 87011717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).