ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate

C14H17N3O2 — CID 155200987

IUPACethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate
SMILESC=C/C=C\C=C(/C)Nc1ncc(C(=O)OCC)cn1
InChIInChI=1S/C14H17N3O2/c1-4-6-7-8-11(3)17-14-15-9-12(10-16-14)13(18)19-5-2/h4,6-10H,1,5H2,2-3H3,(H,15,16,17)/b7-6-,11-8+
InChIKeyPVIOSXLRWFSQGV-BQGCWICQSA-N
MW259.31 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate (PubChem CID 155200987) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate
PubChem CID155200987
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate
SMILESC=C/C=C\C=C(/C)Nc1ncc(C(=O)OCC)cn1
InChIInChI=1S/C14H17N3O2/c1-4-6-7-8-11(3)17-14-15-9-12(10-16-14)13(18)19-5-2/h4,6-10H,1,5H2,2-3H3,(H,15,16,17)/b7-6-,11-8+
InChIKeyPVIOSXLRWFSQGV-BQGCWICQSA-N
XLogP2.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate (CID 155200987) is ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate is C=C/C=C\C=C(/C)Nc1ncc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is PVIOSXLRWFSQGV-BQGCWICQSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-6-7-8-11(3)17-14-15-9-12(10-16-14)13(18)19-5-2/h4,6-10H,1,5H2,2-3H3,(H,15,16,17)/b7-6-,11-8+.
What are the key properties of ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 155200987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).