CID 89268543

C12H17BN4O2 — CID 89268543

IUPAC—
SMILES[B]c1cnc(N)c(/C=C/CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H17BN4O2/c1-12(2,3)19-11(18)15-6-4-5-8-10(14)16-7-9(13)17-8/h4-5,7H,6H2,1-3H3,(H2,14,16)(H,15,18)/b5-4+
InChIKeyGFOLNSIGZGWCKP-SNAWJCMRSA-N
MW260.11 g/mol
LogP0.39
Rot. Bonds3

About CID 89268543

CID 89268543 (PubChem CID 89268543) has the molecular formula C12H17BN4O2 and a molecular weight of 260.11 g/mol.

Molecular Properties

Compound NameCID 89268543
PubChem CID89268543
Molecular FormulaC12H17BN4O2
Molecular Weight260.11 g/mol
Exact Mass260.14
IUPAC Name—
SMILES[B]c1cnc(N)c(/C=C/CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H17BN4O2/c1-12(2,3)19-11(18)15-6-4-5-8-10(14)16-7-9(13)17-8/h4-5,7H,6H2,1-3H3,(H2,14,16)(H,15,18)/b5-4+
InChIKeyGFOLNSIGZGWCKP-SNAWJCMRSA-N
XLogP0.39
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 89268543 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169467613
tert-butyl N-[3-(5-aminopyrazin-2-yl)prop-2-enyl]carbamate
CID 169467001
tert-butyl N-[3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enyl]carbamate
CID 169467128
tert-butyl N-[3-(5-amino-4-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169467144
tert-butyl N-[3-(3-amino-6-methoxy-2-pyridinyl)prop-2-enyl]carbamate
CID 169467480
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)prop-2-enyl]carbamate
CID 169466944
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169466995
tert-butyl N-[3-(1,3-thiazol-2-yl)prop-2-enyl]carbamate
CID 169466870
tert-butyl N-[3-(6-acetyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169467597
tert-butyl N-[3-(6-fluoro-2-pyridinyl)prop-2-enyl]carbamate
CID 169466951
tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169467631
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876

Frequently Asked Questions

What is the IUPAC name of CID 89268543?
The IUPAC name of CID 89268543 (CID 89268543) is not available.
What is the SMILES notation for CID 89268543?
The canonical SMILES for CID 89268543 is [B]c1cnc(N)c(/C=C/CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of CID 89268543?
The InChIKey is GFOLNSIGZGWCKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17BN4O2/c1-12(2,3)19-11(18)15-6-4-5-8-10(14)16-7-9(13)17-8/h4-5,7H,6H2,1-3H3,(H2,14,16)(H,15,18)/b5-4+.
What are the key properties of CID 89268543?
CID 89268543 has a molecular weight of 260.11 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89268543 is sourced from PubChem (CID 89268543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).