CID 157156621

C8H7BN4 — CID 157156621

IUPAC—
SMILES[B]N1C(=C)c2cncnc2N=C1C
InChIInChI=1S/C8H7BN4/c1-5-7-3-10-4-11-8(7)12-6(2)13(5)9/h3-4H,1H2,2H3
InChIKeyDJPHQCNBNDTTPF-UHFFFAOYSA-N
MW169.98 g/mol
LogP0.90
Rot. Bonds

About CID 157156621

CID 157156621 (PubChem CID 157156621) has the molecular formula C8H7BN4 and a molecular weight of 169.98 g/mol.

Molecular Properties

Compound NameCID 157156621
PubChem CID157156621
Molecular FormulaC8H7BN4
Molecular Weight169.98 g/mol
Exact Mass170.08
IUPAC Name—
SMILES[B]N1C(=C)c2cncnc2N=C1C
InChIInChI=1S/C8H7BN4/c1-5-7-3-10-4-11-8(7)12-6(2)13(5)9/h3-4H,1H2,2H3
InChIKeyDJPHQCNBNDTTPF-UHFFFAOYSA-N
XLogP0.90
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.98
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-5H-pyrrolo[2,3-d]pyrimidine
CID 162130382
pyrazolo[3,4-d]pyrimidin-3-one
CID 66667981
6-(4-aminopyrimidin-5-yl)-2-methylpyrimidin-4-amine
CID 66958149
ethane;5-methylidene-7,8-dihydro-6H-quinazoline
CID 143340702
7-methylidene-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 58429769
4-bromo-5-(1-methylpyrazol-4-yl)pyrimidine
CID 105370998
4-bromo-5-(3,4-dimethylphenyl)pyrimidine
CID 105371046
4,5-dimethylpyrimidine;hydrochloride
CID 126810746
5-(difluoromethyl)-4-methylpyrimidine
CID 170225659
4-(disulfanyl)-5-methylpyrimidine
CID 134420830
4-bromo-5-(3-methylphenyl)pyrimidine
CID 105370964
6-(4-methylpyrimidin-5-yl)pyridin-2-amine
CID 82405870

Frequently Asked Questions

What is the IUPAC name of CID 157156621?
The IUPAC name of CID 157156621 (CID 157156621) is not available.
What is the SMILES notation for CID 157156621?
The canonical SMILES for CID 157156621 is [B]N1C(=C)c2cncnc2N=C1C.
What is the InChIKey of CID 157156621?
The InChIKey is DJPHQCNBNDTTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN4/c1-5-7-3-10-4-11-8(7)12-6(2)13(5)9/h3-4H,1H2,2H3.
What are the key properties of CID 157156621?
CID 157156621 has a molecular weight of 169.98 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157156621 is sourced from PubChem (CID 157156621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).