N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride

C17H14BrClN4 — CID 18184369

IUPACN-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride
SMILESCl.Cn1c2ccccc2c2ncnc(Nc3cccc(Br)c3)c21
InChIInChI=1S/C17H13BrN4.ClH/c1-22-14-8-3-2-7-13(14)15-16(22)17(20-10-19-15)21-12-6-4-5-11(18)9-12;/h2-10H,1H3,(H,19,20,21);1H
InChIKeyVWTMQPAMTJLYMO-UHFFFAOYSA-N
MW389.68 g/mol
LogP5.05
Rot. Bonds2

About N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride

N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride (PubChem CID 18184369) has the molecular formula C17H14BrClN4 and a molecular weight of 389.68 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride
PubChem CID18184369
Molecular FormulaC17H14BrClN4
Molecular Weight389.68 g/mol
Exact Mass388.01
IUPAC NameN-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride
SMILESCl.Cn1c2ccccc2c2ncnc(Nc3cccc(Br)c3)c21
InChIInChI=1S/C17H13BrN4.ClH/c1-22-14-8-3-2-7-13(14)15-16(22)17(20-10-19-15)21-12-6-4-5-11(18)9-12;/h2-10H,1H3,(H,19,20,21);1H
InChIKeyVWTMQPAMTJLYMO-UHFFFAOYSA-N
XLogP5.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride?
The IUPAC name of N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride (CID 18184369) is N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride.
What is the SMILES notation for N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride?
The canonical SMILES for N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride is Cl.Cn1c2ccccc2c2ncnc(Nc3cccc(Br)c3)c21.
What is the InChIKey of N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride?
The InChIKey is VWTMQPAMTJLYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4.ClH/c1-22-14-8-3-2-7-13(14)15-16(22)17(20-10-19-15)21-12-6-4-5-11(18)9-12;/h2-10H,1H3,(H,19,20,21);1H.
What are the key properties of N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride?
N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride has a molecular weight of 389.68 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride is sourced from PubChem (CID 18184369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).