2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride

C15H15BrClN5O — CID 52995077

IUPAC2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride
SMILESCl.NC(N)=Nc1nc(-c2ccc(Br)cc2)c2ccccc2n1.O
InChIInChI=1S/C15H12BrN5.ClH.H2O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)19-15(20-13)21-14(17)18;;/h1-8H,(H4,17,18,19,20,21);1H;1H2
InChIKeyIKDYKNZYNGHCCB-UHFFFAOYSA-N
MW396.68 g/mol
LogP2.56
Rot. Bonds2

About 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride

2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride (PubChem CID 52995077) has the molecular formula C15H15BrClN5O and a molecular weight of 396.68 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride
PubChem CID52995077
Molecular FormulaC15H15BrClN5O
Molecular Weight396.68 g/mol
Exact Mass395.01
IUPAC Name2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride
SMILESCl.NC(N)=Nc1nc(-c2ccc(Br)cc2)c2ccccc2n1.O
InChIInChI=1S/C15H12BrN5.ClH.H2O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)19-15(20-13)21-14(17)18;;/h1-8H,(H4,17,18,19,20,21);1H;1H2
InChIKeyIKDYKNZYNGHCCB-UHFFFAOYSA-N
XLogP2.56
TPSA121.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-4-phenylquinazoline
CID 11325886
2-(5-methoxy-4-phenylquinazolin-2-yl)guanidine;hydrochloride
CID 91992817
2-[4-(2-bromophenyl)-6-chloroquinazolin-2-yl]guanidine;hydrochloride
CID 172729675
2-iodo-4-(4-phenylphenyl)quinazoline
CID 134286122
4-phenylquinazolin-2-amine;hydrochloride
CID 174298789
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
10-(4-bromophenyl)-9-azahexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 163741224
4-(4-bromophenyl)quinoline-2-carboxamide
CID 71566349
4-phenylquinazoline-2-carboxamide
CID 14528191
3,4-bis(4-bromophenyl)quinolin-2-amine
CID 166443638
6-(4-bromophenyl)quinolino[2,3-c]quinoline
CID 122472002
21-(4-bromophenyl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475345

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride?
The IUPAC name of 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride (CID 52995077) is 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride.
What is the SMILES notation for 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride?
The canonical SMILES for 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride is Cl.NC(N)=Nc1nc(-c2ccc(Br)cc2)c2ccccc2n1.O.
What is the InChIKey of 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride?
The InChIKey is IKDYKNZYNGHCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5.ClH.H2O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)19-15(20-13)21-14(17)18;;/h1-8H,(H4,17,18,19,20,21);1H;1H2.
What are the key properties of 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride?
2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride has a molecular weight of 396.68 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)quinazolin-2-yl]guanidine;hydrate;hydrochloride is sourced from PubChem (CID 52995077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).