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

C19H34N6O2 — CID 59235527

IUPAC5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C19H34N6O2/c1-4-7-12-20-17-23-18(21-13-8-5-2)25-19(24-17)22-14-10-9-11-15-27-16(26)6-3/h6H,3-5,7-15H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyWAAORVRZIXHQDM-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.61
Rot. Bonds16

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

5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate (PubChem CID 59235527) has the molecular formula C19H34N6O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate
PubChem CID59235527
Molecular FormulaC19H34N6O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Name5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C19H34N6O2/c1-4-7-12-20-17-23-18(21-13-8-5-2)25-19(24-17)22-14-10-9-11-15-27-16(26)6-3/h6H,3-5,7-15H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyWAAORVRZIXHQDM-UHFFFAOYSA-N
XLogP3.61
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.61
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

CID 57128454
CID 57128454
CID 59235520
CID 59235520
CID 59235521
CID 59235521
CID 59235523
CID 59235523
CID 89416614
CID 89416614
CID 154561579
CID 154561579

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate?
The IUPAC name of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate (CID 59235527) is 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate.
What is the SMILES notation for 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate?
The canonical SMILES for 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate is C=CC(=O)OCCCCCNc1nc(NCCCC)nc(NCCCC)n1.
What is the InChIKey of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate?
The InChIKey is WAAORVRZIXHQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2/c1-4-7-12-20-17-23-18(21-13-8-5-2)25-19(24-17)22-14-10-9-11-15-27-16(26)6-3/h6H,3-5,7-15H2,1-2H3,(H3,20,21,22,23,24,25).
What are the key properties of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate?
5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate has a molecular weight of 378.52 g/mol, XLogP of 3.61, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl prop-2-enoate is sourced from PubChem (CID 59235527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).