CID 88972028

C16H12BN5 — CID 88972028

IUPAC—
SMILES[B]c1cccc(Nc2ncnc3cc4c(cnn4C)cc23)c1
InChIInChI=1S/C16H12BN5/c1-22-15-7-14-13(5-10(15)8-20-22)16(19-9-18-14)21-12-4-2-3-11(17)6-12/h2-9H,1H3,(H,18,19,21)
InChIKeyPLXMSXDUMQTORB-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.05
Rot. Bonds2

About CID 88972028

CID 88972028 (PubChem CID 88972028) has the molecular formula C16H12BN5 and a molecular weight of 285.12 g/mol.

Molecular Properties

Compound NameCID 88972028
PubChem CID88972028
Molecular FormulaC16H12BN5
Molecular Weight285.12 g/mol
Exact Mass285.12
IUPAC Name—
SMILES[B]c1cccc(Nc2ncnc3cc4c(cnn4C)cc23)c1
InChIInChI=1S/C16H12BN5/c1-22-15-7-14-13(5-10(15)8-20-22)16(19-9-18-14)21-12-4-2-3-11(17)6-12/h2-9H,1H3,(H,18,19,21)
InChIKeyPLXMSXDUMQTORB-UHFFFAOYSA-N
XLogP2.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-N-(3-methylphenyl)imidazo[4,5-g]quinazolin-8-amine
CID 15838095
CID 88567720
CID 88567720
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-[1-[2-(1,3-dioxolan-2-yl)ethyl]indazol-5-yl]-6,7-dimethoxyquinazolin-4-amine
CID 67624600
N-(1-methylindazol-6-yl)-7-phenyl-1,6-naphthyridin-5-amine
CID 165077653
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
6,7-diethoxy-N-(3-ethylphenyl)quinazolin-4-amine;hydrochloride
CID 68570553
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
N-(1-benzylindazol-5-yl)-6-(1-methylimidazol-2-yl)quinazolin-4-amine
CID 22609765

Frequently Asked Questions

What is the IUPAC name of CID 88972028?
The IUPAC name of CID 88972028 (CID 88972028) is not available.
What is the SMILES notation for CID 88972028?
The canonical SMILES for CID 88972028 is [B]c1cccc(Nc2ncnc3cc4c(cnn4C)cc23)c1.
What is the InChIKey of CID 88972028?
The InChIKey is PLXMSXDUMQTORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN5/c1-22-15-7-14-13(5-10(15)8-20-22)16(19-9-18-14)21-12-4-2-3-11(17)6-12/h2-9H,1H3,(H,18,19,21).
What are the key properties of CID 88972028?
CID 88972028 has a molecular weight of 285.12 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88972028 is sourced from PubChem (CID 88972028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).