3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol

C19H25N7O4 — CID 59278673

IUPAC3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
SMILESCOc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc(N(C)CC(O)CO)n1
InChIInChI=1S/C19H25N7O4/c1-12-8-26(11-20-12)15-6-5-13(7-16(15)29-3)21-17-22-18(24-19(23-17)30-4)25(2)9-14(28)10-27/h5-8,11,14,27-28H,9-10H2,1-4H3,(H,21,22,23,24)
InChIKeyUBLQJLKCLPGYMW-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.92
Rot. Bonds9

About 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol

3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol (PubChem CID 59278673) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
PubChem CID59278673
Molecular FormulaC19H25N7O4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
SMILESCOc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc(N(C)CC(O)CO)n1
InChIInChI=1S/C19H25N7O4/c1-12-8-26(11-20-12)15-6-5-13(7-16(15)29-3)21-17-22-18(24-19(23-17)30-4)25(2)9-14(28)10-27/h5-8,11,14,27-28H,9-10H2,1-4H3,(H,21,22,23,24)
InChIKeyUBLQJLKCLPGYMW-UHFFFAOYSA-N
XLogP0.92
TPSA130.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
The IUPAC name of 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol (CID 59278673) is 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol is COc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc(N(C)CC(O)CO)n1.
What is the InChIKey of 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
The InChIKey is UBLQJLKCLPGYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4/c1-12-8-26(11-20-12)15-6-5-13(7-16(15)29-3)21-17-22-18(24-19(23-17)30-4)25(2)9-14(28)10-27/h5-8,11,14,27-28H,9-10H2,1-4H3,(H,21,22,23,24).
What are the key properties of 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol has a molecular weight of 415.45 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol is sourced from PubChem (CID 59278673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).