N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine

C21H20N6O3 — CID 1306434

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H20N6O3/c1-28-21-25-19(24-20(26-21)27-10-12-29-13-11-27)22-15-8-6-14(7-9-15)18-23-16-4-2-3-5-17(16)30-18/h2-9H,10-13H2,1H3,(H,22,24,25,26)
InChIKeyHSONXMISCSSCQT-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.27
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine

N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 1306434) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID1306434
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H20N6O3/c1-28-21-25-19(24-20(26-21)27-10-12-29-13-11-27)22-15-8-6-14(7-9-15)18-23-16-4-2-3-5-17(16)30-18/h2-9H,10-13H2,1H3,(H,22,24,25,26)
InChIKeyHSONXMISCSSCQT-UHFFFAOYSA-N
XLogP3.27
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 1306434) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is HSONXMISCSSCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-28-21-25-19(24-20(26-21)27-10-12-29-13-11-27)22-15-8-6-14(7-9-15)18-23-16-4-2-3-5-17(16)30-18/h2-9H,10-13H2,1H3,(H,22,24,25,26).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 404.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 1306434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).