1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol

C21H30N6O6 — CID 66898366

IUPAC1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(c1nc(N(C(O)C=C)C(O)C=C)nc(N(C(O)C=C)C(O)C=C)n1)C(O)C=C
InChIInChI=1S/C21H30N6O6/c1-7-13(28)25(14(29)8-2)19-22-20(26(15(30)9-3)16(31)10-4)24-21(23-19)27(17(32)11-5)18(33)12-6/h7-18,28-33H,1-6H2
InChIKeyKDSFQJWTIUWLOY-UHFFFAOYSA-N
MW462.51 g/mol
LogP-0.68
Rot. Bonds15

About 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol

1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol (PubChem CID 66898366) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol
PubChem CID66898366
Molecular FormulaC21H30N6O6
Molecular Weight462.51 g/mol
Exact Mass462.22
IUPAC Name1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(c1nc(N(C(O)C=C)C(O)C=C)nc(N(C(O)C=C)C(O)C=C)n1)C(O)C=C
InChIInChI=1S/C21H30N6O6/c1-7-13(28)25(14(29)8-2)19-22-20(26(15(30)9-3)16(31)10-4)24-21(23-19)27(17(32)11-5)18(33)12-6/h7-18,28-33H,1-6H2
InChIKeyKDSFQJWTIUWLOY-UHFFFAOYSA-N
XLogP-0.68
TPSA169.77 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.51
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
The IUPAC name of 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol (CID 66898366) is 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol.
What is the SMILES notation for 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
The canonical SMILES for 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol is C=CC(O)N(c1nc(N(C(O)C=C)C(O)C=C)nc(N(C(O)C=C)C(O)C=C)n1)C(O)C=C.
What is the InChIKey of 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
The InChIKey is KDSFQJWTIUWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O6/c1-7-13(28)25(14(29)8-2)19-22-20(26(15(30)9-3)16(31)10-4)24-21(23-19)27(17(32)11-5)18(33)12-6/h7-18,28-33H,1-6H2.
What are the key properties of 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol?
1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol has a molecular weight of 462.51 g/mol, XLogP of -0.68, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[bis(1-hydroxyprop-2-enyl)amino]-1,3,5-triazin-2-yl]-(1-hydroxyprop-2-enyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 66898366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).