benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate

C18H22BN3O4 — CID 170991882

IUPACbenzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
SMILESCC1(C)OB(c2cnc(C(=O)OCc3ccccc3)nc2N)OC1(C)C
InChIInChI=1S/C18H22BN3O4/c1-17(2)18(3,4)26-19(25-17)13-10-21-15(22-14(13)20)16(23)24-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H2,20,21,22)
InChIKeyUFCYEZVLINFHHN-UHFFFAOYSA-N
MW355.20 g/mol
LogP1.72
Rot. Bonds4

About benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate

benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate (PubChem CID 170991882) has the molecular formula C18H22BN3O4 and a molecular weight of 355.20 g/mol. Its IUPAC name is benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
PubChem CID170991882
Molecular FormulaC18H22BN3O4
Molecular Weight355.20 g/mol
Exact Mass355.17
IUPAC Namebenzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
SMILESCC1(C)OB(c2cnc(C(=O)OCc3ccccc3)nc2N)OC1(C)C
InChIInChI=1S/C18H22BN3O4/c1-17(2)18(3,4)26-19(25-17)13-10-21-15(22-14(13)20)16(23)24-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H2,20,21,22)
InChIKeyUFCYEZVLINFHHN-UHFFFAOYSA-N
XLogP1.72
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.72
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

benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 165115895
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
CID 175894722
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate
CID 175136912
2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 164893517

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate?
The IUPAC name of benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate (CID 170991882) is benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate?
The canonical SMILES for benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate is CC1(C)OB(c2cnc(C(=O)OCc3ccccc3)nc2N)OC1(C)C.
What is the InChIKey of benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate?
The InChIKey is UFCYEZVLINFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN3O4/c1-17(2)18(3,4)26-19(25-17)13-10-21-15(22-14(13)20)16(23)24-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H2,20,21,22).
What are the key properties of benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate?
benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate has a molecular weight of 355.20 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 170991882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).