CID 18343895

C15H23BFN12O2 — CID 18343895

IUPAC—
SMILESCNc1nc(N[B]Nc2nc(NF)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1
InChIInChI=1S/C15H23BFN12O2/c1-18-10-19-11(22-14(21-10)28-2-6-30-7-3-28)25-16-26-12-20-13(27-17)24-15(23-12)29-4-8-31-9-5-29/h2-9H2,1H3,(H2,18,19,21,22,25)(H2,20,23,24,26,27)
InChIKeySQBRBSYUXNXXOH-UHFFFAOYSA-N
MW433.24 g/mol
LogP-0.87
Rot. Bonds8

About CID 18343895

CID 18343895 (PubChem CID 18343895) has the molecular formula C15H23BFN12O2 and a molecular weight of 433.24 g/mol.

Molecular Properties

Compound NameCID 18343895
PubChem CID18343895
Molecular FormulaC15H23BFN12O2
Molecular Weight433.24 g/mol
Exact Mass433.21
IUPAC Name—
SMILESCNc1nc(N[B]Nc2nc(NF)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1
InChIInChI=1S/C15H23BFN12O2/c1-18-10-19-11(22-14(21-10)28-2-6-30-7-3-28)25-16-26-12-20-13(27-17)24-15(23-12)29-4-8-31-9-5-29/h2-9H2,1H3,(H2,18,19,21,22,25)(H2,20,23,24,26,27)
InChIKeySQBRBSYUXNXXOH-UHFFFAOYSA-N
XLogP-0.87
TPSA150.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 80765285
N-methyl-4-morpholin-4-yl-6-propan-2-ylsulfanyl-1,3,5-triazin-2-amine
CID 80885654
2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]acetamide
CID 80769709
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CID 82009481
2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 80780756
4-methoxy-N-methyl-6-(1,4-oxazepan-4-yl)-1,3,5-triazin-2-amine
CID 80823279
4-N-methyl-6-morpholin-4-yl-2-N-(thiophen-2-ylmethyl)-1,3,5-triazine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of CID 18343895?
The IUPAC name of CID 18343895 (CID 18343895) is not available.
What is the SMILES notation for CID 18343895?
The canonical SMILES for CID 18343895 is CNc1nc(N[B]Nc2nc(NF)nc(N3CCOCC3)n2)nc(N2CCOCC2)n1.
What is the InChIKey of CID 18343895?
The InChIKey is SQBRBSYUXNXXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFN12O2/c1-18-10-19-11(22-14(21-10)28-2-6-30-7-3-28)25-16-26-12-20-13(27-17)24-15(23-12)29-4-8-31-9-5-29/h2-9H2,1H3,(H2,18,19,21,22,25)(H2,20,23,24,26,27).
What are the key properties of CID 18343895?
CID 18343895 has a molecular weight of 433.24 g/mol, XLogP of -0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18343895 is sourced from PubChem (CID 18343895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).