2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate

C12H20N6O2 — CID 89416614

IUPAC2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(N)nc(NCCCC)n1
InChIInChI=1S/C12H20N6O2/c1-3-5-6-14-11-16-10(13)17-12(18-11)15-7-8-20-9(19)4-2/h4H,2-3,5-8H2,1H3,(H4,13,14,15,16,17,18)
InChIKeyVRWOKXCVEWEPLN-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.81
Rot. Bonds9

About 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate

2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (PubChem CID 89416614) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
PubChem CID89416614
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(N)nc(NCCCC)n1
InChIInChI=1S/C12H20N6O2/c1-3-5-6-14-11-16-10(13)17-12(18-11)15-7-8-20-9(19)4-2/h4H,2-3,5-8H2,1H3,(H4,13,14,15,16,17,18)
InChIKeyVRWOKXCVEWEPLN-UHFFFAOYSA-N
XLogP0.81
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazine, 2-allylamino-4,6-di(ethoxycarbonylmethylamino)-
CID 617081
2-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]ethyl 2-methylprop-2-enoate
CID 20337589
2-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]ethyl 2-methylprop-2-enoate
CID 23463406
1-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]butan-2-yl 2-methylprop-2-enoate
CID 23463407
1-[(4,6-Diamino-1,3,5-triazin-2-yl)-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate
CID 23463428
2-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]ethyl prop-2-enoate
CID 57757685
2-[[4,6-Bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 59235520
2-[[4-(Butylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 59235523
2-[[4,6-Bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate
CID 59235525
5-[[4,6-Bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate
CID 59235527
5-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]pentyl prop-2-enoate
CID 154561579
2-[[4,6-Bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 155065571

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (CID 89416614) is 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNc1nc(N)nc(NCCCC)n1.
What is the InChIKey of 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The InChIKey is VRWOKXCVEWEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-3-5-6-14-11-16-10(13)17-12(18-11)15-7-8-20-9(19)4-2/h4H,2-3,5-8H2,1H3,(H4,13,14,15,16,17,18).
What are the key properties of 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate has a molecular weight of 280.33 g/mol, XLogP of 0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 89416614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).