(E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol

C26H32N4O3 — CID 23435494

IUPAC(E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol
SMILESCCOc1ncc(/C=C/C(O)CCCCc2cccc(NCc3ccc(OC)cc3)n2)cn1
InChIInChI=1S/C26H32N4O3/c1-3-33-26-28-18-21(19-29-26)11-14-23(31)9-5-4-7-22-8-6-10-25(30-22)27-17-20-12-15-24(32-2)16-13-20/h6,8,10-16,18-19,23,31H,3-5,7,9,17H2,1-2H3,(H,27,30)/b14-11+
InChIKeyGYVMUXVCWROAIO-SDNWHVSQSA-N
MW448.57 g/mol
LogP4.68
Rot. Bonds13

About (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol

(E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol (PubChem CID 23435494) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol
PubChem CID23435494
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol
SMILESCCOc1ncc(/C=C/C(O)CCCCc2cccc(NCc3ccc(OC)cc3)n2)cn1
InChIInChI=1S/C26H32N4O3/c1-3-33-26-28-18-21(19-29-26)11-14-23(31)9-5-4-7-22-8-6-10-25(30-22)27-17-20-12-15-24(32-2)16-13-20/h6,8,10-16,18-19,23,31H,3-5,7,9,17H2,1-2H3,(H,27,30)/b14-11+
InChIKeyGYVMUXVCWROAIO-SDNWHVSQSA-N
XLogP4.68
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.68
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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Related Compounds

[6-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-2-oxohexyl]phosphonic acid
CID 23435512
3-(5-ethoxy-3-pyridinyl)-3-[3-[3-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 19363620
(E)-1-[4-[(4-methoxyphenyl)methoxy]phenyl]hex-1-en-3-ol
CID 11324417
6-ethoxy-2-N-[(4-methoxyphenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80771579
(Z)-1-[(4-methoxyphenyl)methoxy]oct-1-en-3-ol
CID 10587712
2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025
3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid
CID 70188998
N-[(4-butoxyphenyl)methyl]-6-fluoropyridin-2-amine
CID 116519990
4-N-[(4-methoxyphenyl)methyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112892381
3-[4-[(2-ethoxypyrimidin-5-yl)methylamino]phenyl]propanamide
CID 166323979
N-[[4-(chloromethyl)phenyl]methyl]-6-ethoxypyridin-2-amine
CID 107233084
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol?
The IUPAC name of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol (CID 23435494) is (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol.
What is the SMILES notation for (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol?
The canonical SMILES for (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol is CCOc1ncc(/C=C/C(O)CCCCc2cccc(NCc3ccc(OC)cc3)n2)cn1.
What is the InChIKey of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol?
The InChIKey is GYVMUXVCWROAIO-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-3-33-26-28-18-21(19-29-26)11-14-23(31)9-5-4-7-22-8-6-10-25(30-22)27-17-20-12-15-24(32-2)16-13-20/h6,8,10-16,18-19,23,31H,3-5,7,9,17H2,1-2H3,(H,27,30)/b14-11+.
What are the key properties of (E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol?
(E)-1-(2-ethoxypyrimidin-5-yl)-7-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol has a molecular weight of 448.57 g/mol, XLogP of 4.68, 13 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-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]hept-1-en-3-ol is sourced from PubChem (CID 23435494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).