1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione

C19H25BN2O4 — CID 113249610

IUPAC1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1=O
InChIInChI=1S/C19H25BN2O4/c1-6-21-11-10-16(23)22(17(21)24)13-14-8-7-9-15(12-14)20-25-18(2,3)19(4,5)26-20/h7-12H,6,13H2,1-5H3
InChIKeyNICHUOPNYCGGRY-UHFFFAOYSA-N
MW356.23 g/mol
LogP1.38
Rot. Bonds4

About 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione

1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 113249610) has the molecular formula C19H25BN2O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID113249610
Molecular FormulaC19H25BN2O4
Molecular Weight356.23 g/mol
Exact Mass356.19
IUPAC Name1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1=O
InChIInChI=1S/C19H25BN2O4/c1-6-21-11-10-16(23)22(17(21)24)13-14-8-7-9-15(12-14)20-25-18(2,3)19(4,5)26-20/h7-12H,6,13H2,1-5H3
InChIKeyNICHUOPNYCGGRY-UHFFFAOYSA-N
XLogP1.38
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one
CID 90831655
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione
CID 59299011
3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 63810746
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
CID 71755791
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
CID 139207846
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
3-[(3-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione
CID 63812060
3-benzyl-1-[(3-bromophenyl)methyl]pyrimidine-2,4-dione
CID 166190063
3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63812375
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione (CID 113249610) is 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione is CCn1ccc(=O)n(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1=O.
What is the InChIKey of 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is NICHUOPNYCGGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O4/c1-6-21-11-10-16(23)22(17(21)24)13-14-8-7-9-15(12-14)20-25-18(2,3)19(4,5)26-20/h7-12H,6,13H2,1-5H3.
What are the key properties of 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 356.23 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 113249610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).