2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C23H23N7O2 — CID 3677189

IUPAC2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H23N7O2/c1-2-11-24-21-27-22(29-23(28-21)30-12-14-31-15-13-30)25-17-9-7-16(8-10-17)20-26-18-5-3-4-6-19(18)32-20/h2-10H,1,11-15H2,(H2,24,25,27,28,29)
InChIKeyLGJBTFOFTLOYMR-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.86
Rot. Bonds7

About 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 3677189) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID3677189
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H23N7O2/c1-2-11-24-21-27-22(29-23(28-21)30-12-14-31-15-13-30)25-17-9-7-16(8-10-17)20-26-18-5-3-4-6-19(18)32-20/h2-10H,1,11-15H2,(H2,24,25,27,28,29)
InChIKeyLGJBTFOFTLOYMR-UHFFFAOYSA-N
XLogP3.86
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 3677189) is 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is LGJBTFOFTLOYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-2-11-24-21-27-22(29-23(28-21)30-12-14-31-15-13-30)25-17-9-7-16(8-10-17)20-26-18-5-3-4-6-19(18)32-20/h2-10H,1,11-15H2,(H2,24,25,27,28,29).
What are the key properties of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 429.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3677189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).