6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid

C22H20N6O4 — CID 22142731

IUPAC6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(NCCNc2ccc(C(=O)O)cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C22H20N6O4/c1-2-32-21(31)17-13-27-22(28-19(17)15-5-3-14(11-23)4-6-15)25-10-9-24-18-8-7-16(12-26-18)20(29)30/h3-8,12-13H,2,9-10H2,1H3,(H,24,26)(H,29,30)(H,25,27,28)
InChIKeyFRTPRFSLVAPLKI-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.81
Rot. Bonds9

About 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid

6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid (PubChem CID 22142731) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid
PubChem CID22142731
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(NCCNc2ccc(C(=O)O)cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C22H20N6O4/c1-2-32-21(31)17-13-27-22(28-19(17)15-5-3-14(11-23)4-6-15)25-10-9-24-18-8-7-16(12-26-18)20(29)30/h3-8,12-13H,2,9-10H2,1H3,(H,24,26)(H,29,30)(H,25,27,28)
InChIKeyFRTPRFSLVAPLKI-UHFFFAOYSA-N
XLogP2.81
TPSA150.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996
ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate
CID 18469962
ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142471
ethyl 4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142506
(2-hydroxy-3-morpholin-4-ylpropyl) 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142686
ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69307870
4-(4-cyanophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylic acid
CID 150419057
ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 54512552
ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate
CID 22142463
ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid (CID 22142731) is 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid is CCOC(=O)c1cnc(NCCNc2ccc(C(=O)O)cn2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid?
The InChIKey is FRTPRFSLVAPLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-2-32-21(31)17-13-27-22(28-19(17)15-5-3-14(11-23)4-6-15)25-10-9-24-18-8-7-16(12-26-18)20(29)30/h3-8,12-13H,2,9-10H2,1H3,(H,24,26)(H,29,30)(H,25,27,28).
What are the key properties of 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid?
6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 22142731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).