bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine

C62H69N15O7 — CID 160782141

IUPACbis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCOc1cc(OC)c(C(C)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c(OC)c1.Cc1ccc2nc(N/C(N)=N/C(C)c3ccccc3C(=O)O)nc(C)c2c1.Cc1ccc2nc(N/C(N)=N/C(C)c3ccccc3C(=O)O)nc(C)c2c1
InChIInChI=1S/C22H27N5O3.2C20H21N5O2/c1-12-7-8-17-16(9-12)13(2)25-22(26-17)27-21(23)24-14(3)20-18(29-5)10-15(28-4)11-19(20)30-6;2*1-11-8-9-17-16(10-11)13(3)23-20(24-17)25-19(21)22-12(2)14-6-4-5-7-15(14)18(26)27/h7-11,14H,1-6H3,(H3,23,24,25,26,27);2*4-10,12H,1-3H3,(H,26,27)(H3,21,22,23,24,25)
InChIKeySASMABOTVDRBKO-UHFFFAOYSA-N
MW1136.33 g/mol
LogP10.63
Rot. Bonds14

About bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine

bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine (PubChem CID 160782141) has the molecular formula C62H69N15O7 and a molecular weight of 1136.33 g/mol. Its IUPAC name is bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Namebis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine
PubChem CID160782141
Molecular FormulaC62H69N15O7
Molecular Weight1136.33 g/mol
Exact Mass1135.55
IUPAC Namebis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCOc1cc(OC)c(C(C)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c(OC)c1.Cc1ccc2nc(N/C(N)=N/C(C)c3ccccc3C(=O)O)nc(C)c2c1.Cc1ccc2nc(N/C(N)=N/C(C)c3ccccc3C(=O)O)nc(C)c2c1
InChIInChI=1S/C22H27N5O3.2C20H21N5O2/c1-12-7-8-17-16(9-12)13(2)25-22(26-17)27-21(23)24-14(3)20-18(29-5)10-15(28-4)11-19(20)30-6;2*1-11-8-9-17-16(10-11)13(3)23-20(24-17)25-19(21)22-12(2)14-6-4-5-7-15(14)18(26)27/h7-11,14H,1-6H3,(H3,23,24,25,26,27);2*4-10,12H,1-3H3,(H,26,27)(H3,21,22,23,24,25)
InChIKeySASMABOTVDRBKO-UHFFFAOYSA-N
XLogP10.63
TPSA330.86 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.33
LogP ≤ 510.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine with MolForge

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Related Compounds

1-[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]-3-(3-methylphenyl)thiourea
CID 2017668
2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 841838
N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride
CID 68581575
2-(2-methoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
CID 7139738
(2,4-dimethoxyphenyl)-[4-(2,6-dimethylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 55904206
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-6-methylquinoline-4-carboxylic acid
CID 34046386
2-(2-carboxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 15376151
4,6-dimethylquinazoline-2-carboxylic acid
CID 84776717
2-(2,4-dimethoxyphenyl)-N-(3,3-diphenylpropyl)-6-methylquinoline-4-carboxamide
CID 3967008
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
6-methyl-4-propan-2-ylquinazoline-2-carboxamide;dihydrochloride
CID 89488507
3,4,5-trimethoxy-N'-(6-methyl-4-phenylquinazolin-2-yl)benzohydrazide
CID 3339295

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine (CID 160782141) is bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine is COc1cc(OC)c(C(C)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c(OC)c1.Cc1ccc2nc(N/C(N)=N/C(C)c3ccccc3C(=O)O)nc(C)c2c1.Cc1ccc2nc(N/C(N)=N/C(C)c3ccccc3C(=O)O)nc(C)c2c1.
What is the InChIKey of bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is SASMABOTVDRBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.2C20H21N5O2/c1-12-7-8-17-16(9-12)13(2)25-22(26-17)27-21(23)24-14(3)20-18(29-5)10-15(28-4)11-19(20)30-6;2*1-11-8-9-17-16(10-11)13(3)23-20(24-17)25-19(21)22-12(2)14-6-4-5-7-15(14)18(26)27/h7-11,14H,1-6H3,(H3,23,24,25,26,27);2*4-10,12H,1-3H3,(H,26,27)(H3,21,22,23,24,25).
What are the key properties of bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 1136.33 g/mol, XLogP of 10.63, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[1-[[amino-[(4,6-dimethylquinazolin-2-yl)amino]methylidene]amino]ethyl]benzoic acid);1-(4,6-dimethylquinazolin-2-yl)-2-[1-(2,4,6-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 160782141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).