(E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol

C19H27N5O2 — CID 23435541

IUPAC(E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol
SMILESCCNc1nccc(CCCCC(O)/C=C/c2cnc(OCC)nc2)n1
InChIInChI=1S/C19H27N5O2/c1-3-20-18-21-12-11-16(24-18)7-5-6-8-17(25)10-9-15-13-22-19(23-14-15)26-4-2/h9-14,17,25H,3-8H2,1-2H3,(H,20,21,24)/b10-9+
InChIKeyXAGMTXBLLOJWHZ-MDZDMXLPSA-N
MW357.46 g/mol
LogP2.88
Rot. Bonds11

About (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol

(E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol (PubChem CID 23435541) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol
PubChem CID23435541
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol
SMILESCCNc1nccc(CCCCC(O)/C=C/c2cnc(OCC)nc2)n1
InChIInChI=1S/C19H27N5O2/c1-3-20-18-21-12-11-16(24-18)7-5-6-8-17(25)10-9-15-13-22-19(23-14-15)26-4-2/h9-14,17,25H,3-8H2,1-2H3,(H,20,21,24)/b10-9+
InChIKeyXAGMTXBLLOJWHZ-MDZDMXLPSA-N
XLogP2.88
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol?
The IUPAC name of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol (CID 23435541) is (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol.
What is the SMILES notation for (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol?
The canonical SMILES for (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol is CCNc1nccc(CCCCC(O)/C=C/c2cnc(OCC)nc2)n1.
What is the InChIKey of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol?
The InChIKey is XAGMTXBLLOJWHZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-3-20-18-21-12-11-16(24-18)7-5-6-8-17(25)10-9-15-13-22-19(23-14-15)26-4-2/h9-14,17,25H,3-8H2,1-2H3,(H,20,21,24)/b10-9+.
What are the key properties of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol?
(E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol has a molecular weight of 357.46 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethoxypyrimidin-5-yl)-7-[2-(ethylamino)pyrimidin-4-yl]hept-1-en-3-ol is sourced from PubChem (CID 23435541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).