4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate

C17H26N6O4 — CID 23463415

IUPAC4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCN(CCCCOC(=O)C=C)c1nc(N)nc(N)n1
InChIInChI=1S/C17H26N6O4/c1-3-13(24)26-11-7-5-9-23(10-6-8-12-27-14(25)4-2)17-21-15(18)20-16(19)22-17/h3-4H,1-2,5-12H2,(H4,18,19,20,21,22)
InChIKeyYZRLZUYCJQIRTI-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.86
Rot. Bonds13

About 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate

4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate (PubChem CID 23463415) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate
PubChem CID23463415
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCN(CCCCOC(=O)C=C)c1nc(N)nc(N)n1
InChIInChI=1S/C17H26N6O4/c1-3-13(24)26-11-7-5-9-23(10-6-8-12-27-14(25)4-2)17-21-15(18)20-16(19)22-17/h3-4H,1-2,5-12H2,(H4,18,19,20,21,22)
InChIKeyYZRLZUYCJQIRTI-UHFFFAOYSA-N
XLogP0.86
TPSA146.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate with MolForge

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Related Compounds

4-[[4,6-Bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate
CID 23463419
Hexakis(2-acryloyloxyethyl)melamine
CID 23463424
1-[(4,6-Diamino-1,3,5-triazin-2-yl)-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate
CID 23463428
4-[[4-Amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate
CID 23463430
4-[[4,6-Bis[ethyl-[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-ethylamino]butyl 2-methylprop-2-enoate
CID 53984117
2-[Ethyl-[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-6-[ethyl(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 54288938
2-[[4,6-Bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 59235520
1-[[4,6-Bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 70588179
4-[[4-[Bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate
CID 88781841

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate?
The IUPAC name of 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate (CID 23463415) is 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate.
What is the SMILES notation for 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate?
The canonical SMILES for 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate is C=CC(=O)OCCCCN(CCCCOC(=O)C=C)c1nc(N)nc(N)n1.
What is the InChIKey of 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate?
The InChIKey is YZRLZUYCJQIRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-3-13(24)26-11-7-5-9-23(10-6-8-12-27-14(25)4-2)17-21-15(18)20-16(19)22-17/h3-4H,1-2,5-12H2,(H4,18,19,20,21,22).
What are the key properties of 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate?
4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 0.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diamino-1,3,5-triazin-2-yl)-(4-prop-2-enoyloxybutyl)amino]butyl prop-2-enoate is sourced from PubChem (CID 23463415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).