4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine

C17H15ClN2O2 — CID 87891168

IUPAC4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine
SMILESCc1cc(Cl)nc(/C=C(\Cc2ccccc2)C2=COCO2)n1
InChIInChI=1S/C17H15ClN2O2/c1-12-7-16(18)20-17(19-12)9-14(15-10-21-11-22-15)8-13-5-3-2-4-6-13/h2-7,9-10H,8,11H2,1H3/b14-9+
InChIKeyLLOFXWNNVQQHKH-NTEUORMPSA-N
MW314.77 g/mol
LogP3.91
Rot. Bonds4

About 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine

4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine (PubChem CID 87891168) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine
PubChem CID87891168
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine
SMILESCc1cc(Cl)nc(/C=C(\Cc2ccccc2)C2=COCO2)n1
InChIInChI=1S/C17H15ClN2O2/c1-12-7-16(18)20-17(19-12)9-14(15-10-21-11-22-15)8-13-5-3-2-4-6-13/h2-7,9-10H,8,11H2,1H3/b14-9+
InChIKeyLLOFXWNNVQQHKH-NTEUORMPSA-N
XLogP3.91
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine 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 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine (CID 87891168) is 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine is Cc1cc(Cl)nc(/C=C(\Cc2ccccc2)C2=COCO2)n1.
What is the InChIKey of 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine?
The InChIKey is LLOFXWNNVQQHKH-NTEUORMPSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-12-7-16(18)20-17(19-12)9-14(15-10-21-11-22-15)8-13-5-3-2-4-6-13/h2-7,9-10H,8,11H2,1H3/b14-9+.
What are the key properties of 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine?
4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine has a molecular weight of 314.77 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-2-(1,3-dioxol-4-yl)-3-phenylprop-1-enyl]-6-methylpyrimidine is sourced from PubChem (CID 87891168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).