(E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C14H14N4O2 — CID 46888229

IUPAC(E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cnc(N)nc2N)cc1
InChIInChI=1S/C14H14N4O2/c1-20-11-5-2-9(3-6-11)12(19)7-4-10-8-17-14(16)18-13(10)15/h2-8H,1H3,(H4,15,16,17,18)/b7-4+
InChIKeyHPQVWFWQLGFBDK-QPJJXVBHSA-N
MW270.29 g/mol
LogP1.55
Rot. Bonds4

About (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 46888229) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID46888229
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name(E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cnc(N)nc2N)cc1
InChIInChI=1S/C14H14N4O2/c1-20-11-5-2-9(3-6-11)12(19)7-4-10-8-17-14(16)18-13(10)15/h2-8H,1H3,(H4,15,16,17,18)/b7-4+
InChIKeyHPQVWFWQLGFBDK-QPJJXVBHSA-N
XLogP1.55
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 46888229) is (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cnc(N)nc2N)cc1.
What is the InChIKey of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HPQVWFWQLGFBDK-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-20-11-5-2-9(3-6-11)12(19)7-4-10-8-17-14(16)18-13(10)15/h2-8H,1H3,(H4,15,16,17,18)/b7-4+.
What are the key properties of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 270.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46888229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).