methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate

C22H20N8O3 — CID 66802970

IUPACmethyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(C2CC2)c1-c1nc(-c2nc(N)nc(N(C)c3ccccc3)n2)no1
InChIInChI=1S/C22H20N8O3/c1-30(13-6-4-3-5-7-13)22-27-17(26-21(23)28-22)18-25-19(33-29-18)15-14(12-8-9-12)10-11-24-16(15)20(31)32-2/h3-7,10-12H,8-9H2,1-2H3,(H2,23,26,27,28)
InChIKeyQLFRRMDJNMLURR-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.00
Rot. Bonds6

About methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate

methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate (PubChem CID 66802970) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate
PubChem CID66802970
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Namemethyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(C2CC2)c1-c1nc(-c2nc(N)nc(N(C)c3ccccc3)n2)no1
InChIInChI=1S/C22H20N8O3/c1-30(13-6-4-3-5-7-13)22-27-17(26-21(23)28-22)18-25-19(33-29-18)15-14(12-8-9-12)10-11-24-16(15)20(31)32-2/h3-7,10-12H,8-9H2,1-2H3,(H2,23,26,27,28)
InChIKeyQLFRRMDJNMLURR-UHFFFAOYSA-N
XLogP3.00
TPSA146.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate?
The IUPAC name of methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate (CID 66802970) is methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate?
The canonical SMILES for methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate is COC(=O)c1nccc(C2CC2)c1-c1nc(-c2nc(N)nc(N(C)c3ccccc3)n2)no1.
What is the InChIKey of methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate?
The InChIKey is QLFRRMDJNMLURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-30(13-6-4-3-5-7-13)22-27-17(26-21(23)28-22)18-25-19(33-29-18)15-14(12-8-9-12)10-11-24-16(15)20(31)32-2/h3-7,10-12H,8-9H2,1-2H3,(H2,23,26,27,28).
What are the key properties of methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate?
methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate is sourced from PubChem (CID 66802970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).