ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate

C22H26N6O2 — CID 118559255

IUPACethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCNc2cc(-c3cccc(C)c3C)nc(N)n2)nc1
InChIInChI=1S/C22H26N6O2/c1-4-30-21(29)16-8-9-19(26-13-16)24-10-11-25-20-12-18(27-22(23)28-20)17-7-5-6-14(2)15(17)3/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,26)(H3,23,25,27,28)
InChIKeyNZUSRXGVMZQPAD-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.44
Rot. Bonds8

About ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate

ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate (PubChem CID 118559255) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate
PubChem CID118559255
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Nameethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCNc2cc(-c3cccc(C)c3C)nc(N)n2)nc1
InChIInChI=1S/C22H26N6O2/c1-4-30-21(29)16-8-9-19(26-13-16)24-10-11-25-20-12-18(27-22(23)28-20)17-7-5-6-14(2)15(17)3/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,26)(H3,23,25,27,28)
InChIKeyNZUSRXGVMZQPAD-UHFFFAOYSA-N
XLogP3.44
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate
CID 118559487
N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
ethyl 6-[(3-amino-3-oxopropyl)amino]pyridine-3-carboxylate
CID 43532828
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 6-[[3-(diethylamino)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 60926074
4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide
CID 118568219
6-(2,3-dimethylphenyl)-4-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 90189739
N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
CID 79040244

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate (CID 118559255) is ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NCCNc2cc(-c3cccc(C)c3C)nc(N)n2)nc1.
What is the InChIKey of ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate?
The InChIKey is NZUSRXGVMZQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-4-30-21(29)16-8-9-19(26-13-16)24-10-11-25-20-12-18(27-22(23)28-20)17-7-5-6-14(2)15(17)3/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,26)(H3,23,25,27,28).
What are the key properties of ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate?
ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 118559255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).