3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C15H24BN3O4 — CID 170806692

IUPAC3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCOc1ncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c(OC)n1
InChIInChI=1S/C15H24BN3O4/c1-14(2)15(3,4)23-16(22-14)11(8-17)7-10-9-18-13(21-6)19-12(10)20-5/h7,9H,8,17H2,1-6H3
InChIKeyLWYQXNHMGOSIPT-UHFFFAOYSA-N
MW321.19 g/mol
LogP1.47
Rot. Bonds5

About 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170806692) has the molecular formula C15H24BN3O4 and a molecular weight of 321.19 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170806692
Molecular FormulaC15H24BN3O4
Molecular Weight321.19 g/mol
Exact Mass321.19
IUPAC Name3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCOc1ncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c(OC)n1
InChIInChI=1S/C15H24BN3O4/c1-14(2)15(3,4)23-16(22-14)11(8-17)7-10-9-18-13(21-6)19-12(10)20-5/h7,9H,8,17H2,1-6H3
InChIKeyLWYQXNHMGOSIPT-UHFFFAOYSA-N
XLogP1.47
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
CID 170806124
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4,5-dimethoxybenzaldehyde
CID 170807093
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyaniline
CID 170806433
methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170806936
3-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818
3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805730
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenol
CID 170806189
3-(2-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806258
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxyaniline
CID 170806434
3-(2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806610
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridin-3-amine
CID 170805972
[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]methanol
CID 170806100

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170806692) is 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is COc1ncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c(OC)n1.
What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is LWYQXNHMGOSIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BN3O4/c1-14(2)15(3,4)23-16(22-14)11(8-17)7-10-9-18-13(21-6)19-12(10)20-5/h7,9H,8,17H2,1-6H3.
What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 321.19 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170806692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).