N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine

C15H18BrN5 — CID 3522228

IUPACN-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncnc2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C15H18BrN5/c1-21(2)7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,17,18,19)
InChIKeyLBCJPLQOVRUYFF-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.24
Rot. Bonds5

About N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine

N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3522228) has the molecular formula C15H18BrN5 and a molecular weight of 348.25 g/mol. Its IUPAC name is N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID3522228
Molecular FormulaC15H18BrN5
Molecular Weight348.25 g/mol
Exact Mass347.07
IUPAC NameN-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ncnc2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C15H18BrN5/c1-21(2)7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,17,18,19)
InChIKeyLBCJPLQOVRUYFF-UHFFFAOYSA-N
XLogP3.24
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 5328367
N-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-1H-imidazo[4,5-g]quinazolin-8-amine
CID 5328235
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Imidazoquinazoline deriv. 16
CID 5328239

Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine (CID 3522228) is N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ncnc2c1[nH]c1ccc(Br)cc12.
What is the InChIKey of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LBCJPLQOVRUYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5/c1-21(2)7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 348.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3522228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).