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

C17H13BrN4 — CID 5328395

IUPACN-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12
InChIInChI=1S/C17H13BrN4/c1-10-19-16(21-12-6-4-5-11(18)9-12)15-13-7-2-3-8-14(13)22-17(15)20-10/h2-9H,1H3,(H2,19,20,21,22)
InChIKeySHXYXRGXKBHEBR-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.93
Rot. Bonds2

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

N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 5328395) has the molecular formula C17H13BrN4 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID5328395
Molecular FormulaC17H13BrN4
Molecular Weight353.22 g/mol
Exact Mass352.03
IUPAC NameN-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12
InChIInChI=1S/C17H13BrN4/c1-10-19-16(21-12-6-4-5-11(18)9-12)15-13-7-2-3-8-14(13)22-17(15)20-10/h2-9H,1H3,(H2,19,20,21,22)
InChIKeySHXYXRGXKBHEBR-UHFFFAOYSA-N
XLogP4.93
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 5328395) is N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is Cc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12.
What is the InChIKey of N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is SHXYXRGXKBHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4/c1-10-19-16(21-12-6-4-5-11(18)9-12)15-13-7-2-3-8-14(13)22-17(15)20-10/h2-9H,1H3,(H2,19,20,21,22).
What are the key properties of N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 353.22 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 5328395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).