2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline

C31H24Cl3N7O — CID 159424920

IUPAC2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline
SMILESCc1ccc(-c2nc(Cl)nc3ccc(Cl)cc23)cc1.Cc1ccc(-c2nc(N=C(N)NO)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H14ClN5O.C15H10Cl2N2/c1-9-2-4-10(5-3-9)14-12-8-11(17)6-7-13(12)19-16(20-14)21-15(18)22-23;1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)18-15(17)19-14/h2-8,23H,1H3,(H3,18,19,20,21,22);2-8H,1H3
InChIKeyLQFPMJUSWXVODD-UHFFFAOYSA-N
MW616.94 g/mol
LogP8.10
Rot. Bonds3

About 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline

2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline (PubChem CID 159424920) has the molecular formula C31H24Cl3N7O and a molecular weight of 616.94 g/mol. Its IUPAC name is 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline.

Molecular Properties

Compound Name2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline
PubChem CID159424920
Molecular FormulaC31H24Cl3N7O
Molecular Weight616.94 g/mol
Exact Mass615.11
IUPAC Name2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline
SMILESCc1ccc(-c2nc(Cl)nc3ccc(Cl)cc23)cc1.Cc1ccc(-c2nc(N=C(N)NO)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H14ClN5O.C15H10Cl2N2/c1-9-2-4-10(5-3-9)14-12-8-11(17)6-7-13(12)19-16(20-14)21-15(18)22-23;1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)18-15(17)19-14/h2-8,23H,1H3,(H3,18,19,20,21,22);2-8H,1H3
InChIKeyLQFPMJUSWXVODD-UHFFFAOYSA-N
XLogP8.10
TPSA122.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.94
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
N-(6-Chloro-4-phenyl-quinazolin-2-yl)-guanidine
CID 24746808
N~2~-(4-chlorophenyl)-2,4-quinazolinediamine hydrochloride
CID 2953146
6-Chloro-2-methoxy-4-phenylquinazoline
CID 742338
6-Chloro-2-(4-methylpiperazin-1-yl)-4-phenylquinazoline
CID 659436
(4-Chlorophenyl){2-[(4-chlorophenyl)amino]quinazolin-4-yl}amine
CID 1878549
2-(6-Chloro-4-methylquinazolin-2-yl)guanidine
CID 4259863
2-N-(4-chloro-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
CID 10384828
N6-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
CID 22643208
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
N*2*-(4-Chloro-phenyl)-N*4*-phenyl-quinazoline-2,4-diamine
CID 44271459
2-N-benzyl-6-chloro-4-N-methylquinazoline-2,4-diamine
CID 87056278

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline?
The IUPAC name of 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline (CID 159424920) is 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline.
What is the SMILES notation for 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline?
The canonical SMILES for 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline is Cc1ccc(-c2nc(Cl)nc3ccc(Cl)cc23)cc1.Cc1ccc(-c2nc(N=C(N)NO)nc3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline?
The InChIKey is LQFPMJUSWXVODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O.C15H10Cl2N2/c1-9-2-4-10(5-3-9)14-12-8-11(17)6-7-13(12)19-16(20-14)21-15(18)22-23;1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)18-15(17)19-14/h2-8,23H,1H3,(H3,18,19,20,21,22);2-8H,1H3.
What are the key properties of 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline?
2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline has a molecular weight of 616.94 g/mol, XLogP of 8.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(4-methylphenyl)quinazolin-2-yl]-1-hydroxyguanidine;2,6-dichloro-4-(4-methylphenyl)quinazoline is sourced from PubChem (CID 159424920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).