N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine

C14H16BrN5 — CID 929778

IUPACN-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ncnc2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C14H16BrN5/c1-20(2)6-5-16-14-13-12(17-8-18-14)10-7-9(15)3-4-11(10)19-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyMBJNULDAUQMPMR-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.85
Rot. Bonds4

About N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine

N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 929778) has the molecular formula C14H16BrN5 and a molecular weight of 334.22 g/mol. Its IUPAC name is N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID929778
Molecular FormulaC14H16BrN5
Molecular Weight334.22 g/mol
Exact Mass333.06
IUPAC NameN-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1ncnc2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C14H16BrN5/c1-20(2)6-5-16-14-13-12(17-8-18-14)10-7-9(15)3-4-11(10)19-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,17,18)
InChIKeyMBJNULDAUQMPMR-UHFFFAOYSA-N
XLogP2.85
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine (CID 929778) is N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1ncnc2c1[nH]c1ccc(Br)cc12.
What is the InChIKey of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is MBJNULDAUQMPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5/c1-20(2)6-5-16-14-13-12(17-8-18-14)10-7-9(15)3-4-11(10)19-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,17,18).
What are the key properties of N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine?
N-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 334.22 g/mol, XLogP of 2.85, 4 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'-dimethylethane-1,2-diamine is sourced from PubChem (CID 929778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).