4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine

C16H12BrN5 — CID 5328396

IUPAC4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12
InChIInChI=1S/C16H12BrN5/c17-9-4-3-5-10(8-9)19-14-13-11-6-1-2-7-12(11)20-15(13)22-16(18)21-14/h1-8H,(H4,18,19,20,21,22)
InChIKeyNOUNTOCKLNSANP-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.20
Rot. Bonds2

About 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine

4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine (PubChem CID 5328396) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
PubChem CID5328396
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC Name4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12
InChIInChI=1S/C16H12BrN5/c17-9-4-3-5-10(8-9)19-14-13-11-6-1-2-7-12(11)20-15(13)22-16(18)21-14/h1-8H,(H4,18,19,20,21,22)
InChIKeyNOUNTOCKLNSANP-UHFFFAOYSA-N
XLogP4.20
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine (CID 5328396) is 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12.
What is the InChIKey of 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
The InChIKey is NOUNTOCKLNSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c17-9-4-3-5-10(8-9)19-14-13-11-6-1-2-7-12(11)20-15(13)22-16(18)21-14/h1-8H,(H4,18,19,20,21,22).
What are the key properties of 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine?
4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine has a molecular weight of 354.21 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine is sourced from PubChem (CID 5328396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).