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

C16H11BrN4 — CID 5328392

IUPACN-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C16H11BrN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h1-9H,(H2,18,19,20,21)
InChIKeyMHRKNNUUCCNFPI-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.62
Rot. Bonds2

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

N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 5328392) has the molecular formula C16H11BrN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID5328392
Molecular FormulaC16H11BrN4
Molecular Weight339.20 g/mol
Exact Mass338.02
IUPAC NameN-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIInChI=1S/C16H11BrN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h1-9H,(H2,18,19,20,21)
InChIKeyMHRKNNUUCCNFPI-UHFFFAOYSA-N
XLogP4.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-9H-pyrido(2,3-b)indole
CID 62805
2-Amino-3-methyl-9H-pyrido(2,3-b)indole
CID 62244
N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
Meridianin D
CID 401171
Meridianin C
CID 10017019
N-(3-bromophenyl)-1H-imidazo[4,5-g]quinazolin-8-amine
CID 2428
7-Amino-4-[(3-bromophenyl)amino]quinazoline
CID 5328045
N-(3-bromophenyl)-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328243
N-(3-bromophenyl)-8-methyl-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328285
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
4-N-(3-bromophenyl)-6-N-methylquinazoline-4,6-diamine
CID 5328203
Meridianin F
CID 10044516

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 5328392) is N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine is Brc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1.
What is the InChIKey of N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is MHRKNNUUCCNFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h1-9H,(H2,18,19,20,21).
What are the key properties of N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine?
N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 339.20 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 5328392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).