N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C18H24BN3O2 — CID 158035457

IUPACN-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCc1cccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)c1
InChIInChI=1S/C18H24BN3O2/c1-13-7-6-8-14(9-13)10-20-16-21-11-15(12-22-16)19-23-17(2,3)18(4,5)24-19/h6-9,11-12H,10H2,1-5H3,(H,20,21,22)
InChIKeyKQWNEIDMBGJISR-UHFFFAOYSA-N
MW325.22 g/mol
LogP2.70
Rot. Bonds4

About N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 158035457) has the molecular formula C18H24BN3O2 and a molecular weight of 325.22 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID158035457
Molecular FormulaC18H24BN3O2
Molecular Weight325.22 g/mol
Exact Mass325.20
IUPAC NameN-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCc1cccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)c1
InChIInChI=1S/C18H24BN3O2/c1-13-7-6-8-14(9-13)10-20-16-21-11-15(12-22-16)19-23-17(2,3)18(4,5)24-19/h6-9,11-12H,10H2,1-5H3,(H,20,21,22)
InChIKeyKQWNEIDMBGJISR-UHFFFAOYSA-N
XLogP2.70
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 158035457) is N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is Cc1cccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is KQWNEIDMBGJISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O2/c1-13-7-6-8-14(9-13)10-20-16-21-11-15(12-22-16)19-23-17(2,3)18(4,5)24-19/h6-9,11-12H,10H2,1-5H3,(H,20,21,22).
What are the key properties of N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 325.22 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 158035457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).