CID 170701542

C14H18BBrN4O — CID 170701542

IUPAC—
SMILES[B]C1CC(Nc2nc(C=C)n(C=C)c(=O)c2Br)CN(C)C1
InChIInChI=1S/C14H18BBrN4O/c1-4-11-18-13(12(16)14(21)20(11)5-2)17-10-6-9(15)7-19(3)8-10/h4-5,9-10,17H,1-2,6-8H2,3H3
InChIKeyPBMOWLRXSPWBHT-UHFFFAOYSA-N
MW349.04 g/mol
LogP1.82
Rot. Bonds4

About CID 170701542

CID 170701542 (PubChem CID 170701542) has the molecular formula C14H18BBrN4O and a molecular weight of 349.04 g/mol.

Molecular Properties

Compound NameCID 170701542
PubChem CID170701542
Molecular FormulaC14H18BBrN4O
Molecular Weight349.04 g/mol
Exact Mass348.08
IUPAC Name—
SMILES[B]C1CC(Nc2nc(C=C)n(C=C)c(=O)c2Br)CN(C)C1
InChIInChI=1S/C14H18BBrN4O/c1-4-11-18-13(12(16)14(21)20(11)5-2)17-10-6-9(15)7-19(3)8-10/h4-5,9-10,17H,1-2,6-8H2,3H3
InChIKeyPBMOWLRXSPWBHT-UHFFFAOYSA-N
XLogP1.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.04
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170701542?
The IUPAC name of CID 170701542 (CID 170701542) is not available.
What is the SMILES notation for CID 170701542?
The canonical SMILES for CID 170701542 is [B]C1CC(Nc2nc(C=C)n(C=C)c(=O)c2Br)CN(C)C1.
What is the InChIKey of CID 170701542?
The InChIKey is PBMOWLRXSPWBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BBrN4O/c1-4-11-18-13(12(16)14(21)20(11)5-2)17-10-6-9(15)7-19(3)8-10/h4-5,9-10,17H,1-2,6-8H2,3H3.
What are the key properties of CID 170701542?
CID 170701542 has a molecular weight of 349.04 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170701542 is sourced from PubChem (CID 170701542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).