methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H24N6O2 — CID 8591019

IUPACmethyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C22H24N6O2/c1-14-7-3-6-10-17(14)24-22-26-19(25-21(23)27-22)13-28-12-16-9-5-4-8-15(16)11-18(28)20(29)30-2/h3-10,18H,11-13H2,1-2H3,(H3,23,24,25,26,27)/t18-/m0/s1
InChIKeyLQHFFEBLXFNYLO-SFHVURJKSA-N
MW404.47 g/mol
LogP2.61
Rot. Bonds5

About methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8591019) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8591019
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Namemethyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C22H24N6O2/c1-14-7-3-6-10-17(14)24-22-26-19(25-21(23)27-22)13-28-12-16-9-5-4-8-15(16)11-18(28)20(29)30-2/h3-10,18H,11-13H2,1-2H3,(H3,23,24,25,26,27)/t18-/m0/s1
InChIKeyLQHFFEBLXFNYLO-SFHVURJKSA-N
XLogP2.61
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8591019) is methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(N)nc(Nc2ccccc2C)n1.
What is the InChIKey of methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is LQHFFEBLXFNYLO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-7-3-6-10-17(14)24-22-26-19(25-21(23)27-22)13-28-12-16-9-5-4-8-15(16)11-18(28)20(29)30-2/h3-10,18H,11-13H2,1-2H3,(H3,23,24,25,26,27)/t18-/m0/s1.
What are the key properties of methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8591019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).