2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C17H20BClN2O3 — CID 44755193

IUPAC2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCC1(C)OB(c2cnc(Cl)nc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(19)21-14(13)22-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKeyYXXPVSCUVOPQBT-UHFFFAOYSA-N
MW346.62 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 44755193) has the molecular formula C17H20BClN2O3 and a molecular weight of 346.62 g/mol. Its IUPAC name is 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID44755193
Molecular FormulaC17H20BClN2O3
Molecular Weight346.62 g/mol
Exact Mass346.13
IUPAC Name2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCC1(C)OB(c2cnc(Cl)nc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(19)21-14(13)22-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKeyYXXPVSCUVOPQBT-UHFFFAOYSA-N
XLogP3.01
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 44755193) is 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CC1(C)OB(c2cnc(Cl)nc2OCc2ccccc2)OC1(C)C.
What is the InChIKey of 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is YXXPVSCUVOPQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(19)21-14(13)22-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3.
What are the key properties of 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 346.62 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 44755193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).