N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide

C15H22BN3O3 — CID 71628916

IUPACN-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
SMILESCC(=O)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1
InChIInChI=1S/C15H22BN3O3/c1-10(20)19(12-6-7-12)13-17-8-11(9-18-13)16-21-14(2,3)15(4,5)22-16/h8-9,12H,6-7H2,1-5H3
InChIKeyQLDPNFQPVLIZMZ-UHFFFAOYSA-N
MW303.17 g/mol
LogP1.29
Rot. Bonds3

About N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide

N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide (PubChem CID 71628916) has the molecular formula C15H22BN3O3 and a molecular weight of 303.17 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
PubChem CID71628916
Molecular FormulaC15H22BN3O3
Molecular Weight303.17 g/mol
Exact Mass303.18
IUPAC NameN-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
SMILESCC(=O)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1
InChIInChI=1S/C15H22BN3O3/c1-10(20)19(12-6-7-12)13-17-8-11(9-18-13)16-21-14(2,3)15(4,5)22-16/h8-9,12H,6-7H2,1-5H3
InChIKeyQLDPNFQPVLIZMZ-UHFFFAOYSA-N
XLogP1.29
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 51.29
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

2-chloro-N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 71633814
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71633842
(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867385
1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 99867847
2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 71633806
(2R)-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867414
tert-butyl 2-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631304
N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 71629056
2-chloro-N-propan-2-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 71632764
(2R)-2,3-dihydroxy-N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]propanamide
CID 99867889
tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 71646934

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
The IUPAC name of N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide (CID 71628916) is N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
The canonical SMILES for N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide is CC(=O)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
The InChIKey is QLDPNFQPVLIZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O3/c1-10(20)19(12-6-7-12)13-17-8-11(9-18-13)16-21-14(2,3)15(4,5)22-16/h8-9,12H,6-7H2,1-5H3.
What are the key properties of N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide?
N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide has a molecular weight of 303.17 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 71628916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).