1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide

C14H23BN4O3S — CID 140760002

IUPAC1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide
SMILES[H]N=S1(=O)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C14H23BN4O3S/c1-13(2)14(3,4)22-15(21-13)11-9-17-12(18-10-11)19-5-7-23(16,20)8-6-19/h9-10,16H,5-8H2,1-4H3
InChIKeyIUDZBVAFGMTZCE-UHFFFAOYSA-N
MW338.24 g/mol
LogP0.64
Rot. Bonds2

About 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide

1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide (PubChem CID 140760002) has the molecular formula C14H23BN4O3S and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide
PubChem CID140760002
Molecular FormulaC14H23BN4O3S
Molecular Weight338.24 g/mol
Exact Mass338.16
IUPAC Name1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide
SMILES[H]N=S1(=O)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C14H23BN4O3S/c1-13(2)14(3,4)22-15(21-13)11-9-17-12(18-10-11)19-5-7-23(16,20)8-6-19/h9-10,16H,5-8H2,1-4H3
InChIKeyIUDZBVAFGMTZCE-UHFFFAOYSA-N
XLogP0.64
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 75201253
N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 71629056
2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 123381029
(3R,4R)-3-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-ol
CID 129406806
tert-butyl N-methyl-N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71647229
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 171059240
2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide
CID 99867438
2-pyrrolidin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 169265947
2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
CID 99867449
(2S)-2,3-dihydroxy-N-[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 99935103
2-[(2R)-2-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanol
CID 99867850
N'-methyl-N'-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]ethane-1,2-diamine
CID 71647895

Frequently Asked Questions

What is the IUPAC name of 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide (CID 140760002) is 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide is [H]N=S1(=O)CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide?
The InChIKey is IUDZBVAFGMTZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN4O3S/c1-13(2)14(3,4)22-15(21-13)11-9-17-12(18-10-11)19-5-7-23(16,20)8-6-19/h9-10,16H,5-8H2,1-4H3.
What are the key properties of 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide?
1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide has a molecular weight of 338.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 140760002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).