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

C16H12BrClN4 — CID 18184420

IUPACN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride
SMILESBrc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.Cl
InChIInChI=1S/C16H11BrN4.ClH/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;/h1-9,21H,(H,18,19,20);1H
InChIKeyMXVGNGDIRWMADZ-UHFFFAOYSA-N
MW375.66 g/mol
LogP5.04
Rot. Bonds2

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

N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride (PubChem CID 18184420) has the molecular formula C16H12BrClN4 and a molecular weight of 375.66 g/mol. Its IUPAC name is N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride
PubChem CID18184420
Molecular FormulaC16H12BrClN4
Molecular Weight375.66 g/mol
Exact Mass373.99
IUPAC NameN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride
SMILESBrc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.Cl
InChIInChI=1S/C16H11BrN4.ClH/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;/h1-9,21H,(H,18,19,20);1H
InChIKeyMXVGNGDIRWMADZ-UHFFFAOYSA-N
XLogP5.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.66
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride?
The IUPAC name of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride (CID 18184420) is N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride.
What is the SMILES notation for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride?
The canonical SMILES for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride is Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.Cl.
What is the InChIKey of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride?
The InChIKey is MXVGNGDIRWMADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4.ClH/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;/h1-9,21H,(H,18,19,20);1H.
What are the key properties of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride?
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride has a molecular weight of 375.66 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;hydrochloride is sourced from PubChem (CID 18184420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).