N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide

C20H34BN3O3 — CID 66667616

IUPACN,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C(C)(C)C)C(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H34BN3O3/c1-13-14(21-26-19(8,9)20(10,11)27-21)12-22-15(23-13)16(25)24(17(2,3)4)18(5,6)7/h12H,1-11H3
InChIKeyPDXRVSDJIDMBAU-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.12
Rot. Bonds2

About N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide

N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide (PubChem CID 66667616) has the molecular formula C20H34BN3O3 and a molecular weight of 375.32 g/mol. Its IUPAC name is N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
PubChem CID66667616
Molecular FormulaC20H34BN3O3
Molecular Weight375.32 g/mol
Exact Mass375.27
IUPAC NameN,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C(C)(C)C)C(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H34BN3O3/c1-13-14(21-26-19(8,9)20(10,11)27-21)12-22-15(23-13)16(25)24(17(2,3)4)18(5,6)7/h12H,1-11H3
InChIKeyPDXRVSDJIDMBAU-UHFFFAOYSA-N
XLogP3.12
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
CID 75487166
4-methyl-2-propan-2-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 134714886
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 151401454
N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 76850024
benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 170991882
tert-butyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 66687428
tert-butyl N-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 53398375
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
1-[2-methoxy-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 167733359
N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide
CID 163411000

Frequently Asked Questions

What is the IUPAC name of N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
The IUPAC name of N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide (CID 66667616) is N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
The canonical SMILES for N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide is Cc1nc(C(=O)N(C(C)(C)C)C(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
The InChIKey is PDXRVSDJIDMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BN3O3/c1-13-14(21-26-19(8,9)20(10,11)27-21)12-22-15(23-13)16(25)24(17(2,3)4)18(5,6)7/h12H,1-11H3.
What are the key properties of N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide has a molecular weight of 375.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 66667616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).