2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine

C20H24F2N8O3 — CID 175373107

IUPAC2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine
SMILESCOc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCOC2)n1
InChIInChI=1S/C20H24F2N8O3/c1-31-14-10-12(23)9-13-15(14)24-17(16(21)22)30(13)20-26-18(28-4-7-32-8-5-28)25-19(27-20)29-3-2-6-33-11-29/h9-10,16H,2-8,11,23H2,1H3
InChIKeyKYDDBYQYDPVCHU-UHFFFAOYSA-N
MW462.46 g/mol
LogP1.76
Rot. Bonds5

About 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine

2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine (PubChem CID 175373107) has the molecular formula C20H24F2N8O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine
PubChem CID175373107
Molecular FormulaC20H24F2N8O3
Molecular Weight462.46 g/mol
Exact Mass462.19
IUPAC Name2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine
SMILESCOc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCOC2)n1
InChIInChI=1S/C20H24F2N8O3/c1-31-14-10-12(23)9-13-15(14)24-17(16(21)22)30(13)20-26-18(28-4-7-32-8-5-28)25-19(27-20)29-3-2-6-33-11-29/h9-10,16H,2-8,11,23H2,1H3
InChIKeyKYDDBYQYDPVCHU-UHFFFAOYSA-N
XLogP1.76
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine?
The IUPAC name of 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine (CID 175373107) is 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine.
What is the SMILES notation for 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine?
The canonical SMILES for 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine is COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCOC2)n1.
What is the InChIKey of 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine?
The InChIKey is KYDDBYQYDPVCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N8O3/c1-31-14-10-12(23)9-13-15(14)24-17(16(21)22)30(13)20-26-18(28-4-7-32-8-5-28)25-19(27-20)29-3-2-6-33-11-29/h9-10,16H,2-8,11,23H2,1H3.
What are the key properties of 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine?
2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine has a molecular weight of 462.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-methoxy-3-[4-morpholin-4-yl-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]benzimidazol-5-amine is sourced from PubChem (CID 175373107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).