1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C17H21N3O4 — CID 3821583

IUPAC1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(/N=C/c2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-5-24-12-8-6-11(7-9-12)18-10-13-14(21)19-16(23)20(15(13)22)17(2,3)4/h6-10,22H,5H2,1-4H3,(H,19,21,23)/b18-10+
InChIKeyGVUFYGGJIBSAPF-VCHYOVAHSA-N
MW331.37 g/mol
LogP2.15
Rot. Bonds4

About 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3821583) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3821583
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(/N=C/c2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-5-24-12-8-6-11(7-9-12)18-10-13-14(21)19-16(23)20(15(13)22)17(2,3)4/h6-10,22H,5H2,1-4H3,(H,19,21,23)/b18-10+
InChIKeyGVUFYGGJIBSAPF-VCHYOVAHSA-N
XLogP2.15
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 3821583) is 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccc(/N=C/c2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is GVUFYGGJIBSAPF-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-5-24-12-8-6-11(7-9-12)18-10-13-14(21)19-16(23)20(15(13)22)17(2,3)4/h6-10,22H,5H2,1-4H3,(H,19,21,23)/b18-10+.
What are the key properties of 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 331.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3821583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).