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

C18H24BN3O3 — CID 53217154

IUPACN-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)14-11-21-16(22-12-14)20-10-13-6-8-15(23-5)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,20,21,22)
InChIKeyZKEHIHHVZOMIFF-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.40
Rot. Bonds5

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

N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 53217154) has the molecular formula C18H24BN3O3 and a molecular weight of 341.22 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID53217154
Molecular FormulaC18H24BN3O3
Molecular Weight341.22 g/mol
Exact Mass341.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)14-11-21-16(22-12-14)20-10-13-6-8-15(23-5)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,20,21,22)
InChIKeyZKEHIHHVZOMIFF-UHFFFAOYSA-N
XLogP2.40
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 75487129
N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158035457
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
CID 58696166
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371
5-chloro-N-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-2-amine
CID 90902051
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridin-7-amine
CID 167511620
N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 58339649
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
4-[(E)-2-(5-methoxy-2-pyridinyl)ethenyl]-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]aniline
CID 174072105
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 53217154) is N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is COc1ccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is ZKEHIHHVZOMIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)14-11-21-16(22-12-14)20-10-13-6-8-15(23-5)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,20,21,22).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 341.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 53217154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).