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

C21H25N7O2 — CID 118559487

IUPACmethyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(NCCNc2cc(-c3cccc(C)c3C)nc(N)n2)n1
InChIInChI=1S/C21H25N7O2/c1-12-6-5-7-15(14(12)3)16-11-18(28-20(22)26-16)23-8-9-24-21-25-13(2)10-17(27-21)19(29)30-4/h5-7,10-11H,8-9H2,1-4H3,(H,24,25,27)(H3,22,23,26,28)
InChIKeyBVACMPYUIYYQFH-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.75
Rot. Bonds7

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

methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate (PubChem CID 118559487) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate
PubChem CID118559487
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Namemethyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(NCCNc2cc(-c3cccc(C)c3C)nc(N)n2)n1
InChIInChI=1S/C21H25N7O2/c1-12-6-5-7-15(14(12)3)16-11-18(28-20(22)26-16)23-8-9-24-21-25-13(2)10-17(27-21)19(29)30-4/h5-7,10-11H,8-9H2,1-4H3,(H,24,25,27)(H3,22,23,26,28)
InChIKeyBVACMPYUIYYQFH-UHFFFAOYSA-N
XLogP2.75
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate
CID 159732619
ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate
CID 118559255
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
6-(2,3-dimethylphenyl)-4-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 90189739
4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 157409600
N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
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-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
CID 155440732
methyl 2-amino-6-methylpyrimidine-4-carboxylate
CID 818455
N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 90189505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate (CID 118559487) is methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(NCCNc2cc(-c3cccc(C)c3C)nc(N)n2)n1.
What is the InChIKey of methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate?
The InChIKey is BVACMPYUIYYQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-12-6-5-7-15(14(12)3)16-11-18(28-20(22)26-16)23-8-9-24-21-25-13(2)10-17(27-21)19(29)30-4/h5-7,10-11H,8-9H2,1-4H3,(H,24,25,27)(H3,22,23,26,28).
What are the key properties of methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate?
methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 118559487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).