2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride

C32H33Cl5N12 — CID 157476938

IUPAC2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride
SMILESCc1ccc(-c2nc(Cl)nc3ccc(Cl)cc23)cc1.Cc1ccc(-c2nc(NN=C(N)N)nc3ccc(Cl)cc23)cc1.Cl.Cl.NN=C(N)N
InChIInChI=1S/C16H15ClN6.C15H10Cl2N2.CH6N4.2ClH/c1-9-2-4-10(5-3-9)14-12-8-11(17)6-7-13(12)20-16(21-14)23-22-15(18)19;1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)18-15(17)19-14;2-1(3)5-4;;/h2-8H,1H3,(H4,18,19,22)(H,20,21,23);2-8H,1H3;4H2,(H4,2,3,5);2*1H
InChIKeyWXZOVVFWKZRWNH-UHFFFAOYSA-N
MW762.97 g/mol
LogP6.75
Rot. Bonds4

About 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride

2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride (PubChem CID 157476938) has the molecular formula C32H33Cl5N12 and a molecular weight of 762.97 g/mol. Its IUPAC name is 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride.

Molecular Properties

Compound Name2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride
PubChem CID157476938
Molecular FormulaC32H33Cl5N12
Molecular Weight762.97 g/mol
Exact Mass760.14
IUPAC Name2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride
SMILESCc1ccc(-c2nc(Cl)nc3ccc(Cl)cc23)cc1.Cc1ccc(-c2nc(NN=C(N)N)nc3ccc(Cl)cc23)cc1.Cl.Cl.NN=C(N)N
InChIInChI=1S/C16H15ClN6.C15H10Cl2N2.CH6N4.2ClH/c1-9-2-4-10(5-3-9)14-12-8-11(17)6-7-13(12)20-16(21-14)23-22-15(18)19;1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)18-15(17)19-14;2-1(3)5-4;;/h2-8H,1H3,(H4,18,19,22)(H,20,21,23);2-8H,1H3;4H2,(H4,2,3,5);2*1H
InChIKeyWXZOVVFWKZRWNH-UHFFFAOYSA-N
XLogP6.75
TPSA218.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 56.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-Chloro-4-phenyl-quinazolin-2-yl)-guanidine
CID 24746808
6-Chloro-2-(4-methylpiperazin-1-yl)-4-phenylquinazoline
CID 659436
(6-Chloro-4-phenylquinazolin-2-yl)hydrazine
CID 745717
2,6-Dichloro-4-phenylquinazoline
CID 1628221
6-chloro-N-(4-chlorophenyl)-4-phenylquinazolin-2-amine
CID 1394833
6-Chloro-4-(4-methylphenyl)quinazolin-2-amine
CID 70688271
7-chloro-N-(4,6-dimethylpyrimidin-2-yl)-4-phenylquinazolin-2-amine
CID 1069525
N-(6-chloro-4-phenylquinazolin-2-yl)guanidine
CID 3145916
6-Chloro-2-(4-methylphenyl)-4-phenylquinazoline
CID 71348736
US10543207, Example 67
CID 67452842
4-[3-[6-Chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazine-1-carboximidamide
CID 67455584
US10543207, Example 66
CID 89051687

Frequently Asked Questions

What is the IUPAC name of 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride?
The IUPAC name of 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride (CID 157476938) is 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride.
What is the SMILES notation for 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride?
The canonical SMILES for 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride is Cc1ccc(-c2nc(Cl)nc3ccc(Cl)cc23)cc1.Cc1ccc(-c2nc(NN=C(N)N)nc3ccc(Cl)cc23)cc1.Cl.Cl.NN=C(N)N.
What is the InChIKey of 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride?
The InChIKey is WXZOVVFWKZRWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6.C15H10Cl2N2.CH6N4.2ClH/c1-9-2-4-10(5-3-9)14-12-8-11(17)6-7-13(12)20-16(21-14)23-22-15(18)19;1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)18-15(17)19-14;2-1(3)5-4;;/h2-8H,1H3,(H4,18,19,22)(H,20,21,23);2-8H,1H3;4H2,(H4,2,3,5);2*1H.
What are the key properties of 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride?
2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride has a molecular weight of 762.97 g/mol, XLogP of 6.75, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoguanidine;2-[[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]amino]guanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline;dihydrochloride is sourced from PubChem (CID 157476938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).