N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine

C22H24BrN5 — CID 5328394

IUPACN-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine
SMILESCCN(CC)CCn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C22H24BrN5/c1-3-27(4-2)12-13-28-19-11-6-5-10-18(19)20-21(24-15-25-22(20)28)26-17-9-7-8-16(23)14-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,25,26)
InChIKeyXBYDJMWHBZJNBH-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.43
Rot. Bonds7

About N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine

N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine (PubChem CID 5328394) has the molecular formula C22H24BrN5 and a molecular weight of 438.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine
PubChem CID5328394
Molecular FormulaC22H24BrN5
Molecular Weight438.37 g/mol
Exact Mass437.12
IUPAC NameN-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine
SMILESCCN(CC)CCn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C22H24BrN5/c1-3-27(4-2)12-13-28-19-11-6-5-10-18(19)20-21(24-15-25-22(20)28)26-17-9-7-8-16(23)14-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,25,26)
InChIKeyXBYDJMWHBZJNBH-UHFFFAOYSA-N
XLogP5.43
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine (CID 5328394) is N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine is CCN(CC)CCn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21.
What is the InChIKey of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine?
The InChIKey is XBYDJMWHBZJNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5/c1-3-27(4-2)12-13-28-19-11-6-5-10-18(19)20-21(24-15-25-22(20)28)26-17-9-7-8-16(23)14-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine?
N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine has a molecular weight of 438.37 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 5328394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).