ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate

C21H21N5O2 — CID 142173494

IUPACethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate
SMILES[H]/N=C1/C(C2C(C(=O)OCC)=C(c3ccccc3)N=C(N)/C2=C\N)=CC=C/C1=N\[H]
InChIInChI=1S/C21H21N5O2/c1-2-28-21(27)17-16(13-9-6-10-15(23)18(13)24)14(11-22)20(25)26-19(17)12-7-4-3-5-8-12/h3-11,16,23-24H,2,22H2,1H3,(H2,25,26)/b14-11-,23-15+,24-18-
InChIKeyXRHHTDFHBCJJOG-XCDNMECMSA-N
MW375.43 g/mol
LogP2.33
Rot. Bonds4

About ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate (PubChem CID 142173494) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate
PubChem CID142173494
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Nameethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate
SMILES[H]/N=C1/C(C2C(C(=O)OCC)=C(c3ccccc3)N=C(N)/C2=C\N)=CC=C/C1=N\[H]
InChIInChI=1S/C21H21N5O2/c1-2-28-21(27)17-16(13-9-6-10-15(23)18(13)24)14(11-22)20(25)26-19(17)12-7-4-3-5-8-12/h3-11,16,23-24H,2,22H2,1H3,(H2,25,26)/b14-11-,23-15+,24-18-
InChIKeyXRHHTDFHBCJJOG-XCDNMECMSA-N
XLogP2.33
TPSA138.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-butyl-4,6-diphenyl-4H-pyrimidine-5-carboxylate
CID 10691005
5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54223911
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl (6R)-6-methyl-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000486
ethyl (2Z)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6059178
ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21231268
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 4-oxo-2,6-diphenyl-3H-pyridine-5-carboxylate
CID 70373640
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173588

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate (CID 142173494) is ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate is [H]/N=C1/C(C2C(C(=O)OCC)=C(c3ccccc3)N=C(N)/C2=C\N)=CC=C/C1=N\[H].
What is the InChIKey of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is XRHHTDFHBCJJOG-XCDNMECMSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-28-21(27)17-16(13-9-6-10-15(23)18(13)24)14(11-22)20(25)26-19(17)12-7-4-3-5-8-12/h3-11,16,23-24H,2,22H2,1H3,(H2,25,26)/b14-11-,23-15+,24-18-.
What are the key properties of ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate?
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-2-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 142173494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).