6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine

C26H29N7O4 — CID 172846040

IUPAC6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CNc2nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3o2)cc1
InChIInChI=1S/C26H29N7O4/c1-34-20-5-2-18(3-6-20)17-27-26-28-21-7-4-19(16-22(21)37-26)23-29-24(32-8-12-35-13-9-32)31-25(30-23)33-10-14-36-15-11-33/h2-7,16H,8-15,17H2,1H3,(H,27,28)
InChIKeyXKYPSQLARPWGJT-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.97
Rot. Bonds7

About 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine

6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 172846040) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
PubChem CID172846040
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(CNc2nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3o2)cc1
InChIInChI=1S/C26H29N7O4/c1-34-20-5-2-18(3-6-20)17-27-26-28-21-7-4-19(16-22(21)37-26)23-29-24(32-8-12-35-13-9-32)31-25(30-23)33-10-14-36-15-11-33/h2-7,16H,8-15,17H2,1H3,(H,27,28)
InChIKeyXKYPSQLARPWGJT-UHFFFAOYSA-N
XLogP2.97
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine (CID 172846040) is 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine is COc1ccc(CNc2nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3o2)cc1.
What is the InChIKey of 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is XKYPSQLARPWGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-34-20-5-2-18(3-6-20)17-27-26-28-21-7-4-19(16-22(21)37-26)23-29-24(32-8-12-35-13-9-32)31-25(30-23)33-10-14-36-15-11-33/h2-7,16H,8-15,17H2,1H3,(H,27,28).
What are the key properties of 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine?
6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 503.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 172846040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).