(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate

C15H14N6O2 — CID 4852080

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCc2nc(N)nc(N)n2)c2ccccc2n1
InChIInChI=1S/C15H14N6O2/c1-8-6-10(9-4-2-3-5-11(9)18-8)13(22)23-7-12-19-14(16)21-15(17)20-12/h2-6H,7H2,1H3,(H4,16,17,19,20,21)
InChIKeyXBCWGYUZJJTKBA-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.25
Rot. Bonds3

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate (PubChem CID 4852080) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate
PubChem CID4852080
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCc2nc(N)nc(N)n2)c2ccccc2n1
InChIInChI=1S/C15H14N6O2/c1-8-6-10(9-4-2-3-5-11(9)18-8)13(22)23-7-12-19-14(16)21-15(17)20-12/h2-6H,7H2,1H3,(H4,16,17,19,20,21)
InChIKeyXBCWGYUZJJTKBA-UHFFFAOYSA-N
XLogP1.25
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate (CID 4852080) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCc2nc(N)nc(N)n2)c2ccccc2n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate?
The InChIKey is XBCWGYUZJJTKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-8-6-10(9-4-2-3-5-11(9)18-8)13(22)23-7-12-19-14(16)21-15(17)20-12/h2-6H,7H2,1H3,(H4,16,17,19,20,21).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 4852080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).