methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate

C21H24N6O2 — CID 159732619

IUPACmethyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)cn1
InChIInChI=1S/C21H24N6O2/c1-13-6-4-8-16(14(13)2)17-10-19(27-21(22)26-17)23-9-5-7-15-11-25-18(12-24-15)20(28)29-3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H3,22,23,26,27)
InChIKeyHIIFQPBXXGQFSF-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.96
Rot. Bonds7

About methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate

methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate (PubChem CID 159732619) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate
PubChem CID159732619
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Namemethyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)cn1
InChIInChI=1S/C21H24N6O2/c1-13-6-4-8-16(14(13)2)17-10-19(27-21(22)26-17)23-9-5-7-15-11-25-18(12-24-15)20(28)29-3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H3,22,23,26,27)
InChIKeyHIIFQPBXXGQFSF-UHFFFAOYSA-N
XLogP2.96
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate
CID 118559487
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
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
CID 155440732
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
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'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168
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
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate (CID 159732619) is methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate is COC(=O)c1cnc(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)cn1.
What is the InChIKey of methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate?
The InChIKey is HIIFQPBXXGQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-13-6-4-8-16(14(13)2)17-10-19(27-21(22)26-17)23-9-5-7-15-11-25-18(12-24-15)20(28)29-3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H3,22,23,26,27).
What are the key properties of methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate?
methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate is sourced from PubChem (CID 159732619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).