1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one

C13H12ClN3OS — CID 67258674

IUPAC1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(Cl)s1)c1ccncn1
InChIInChI=1S/C13H12ClN3OS/c1-17(2)7-9(10-5-6-15-8-16-10)13(18)11-3-4-12(14)19-11/h3-8H,1-2H3
InChIKeyNHUDHXILRZEZAQ-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.98
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one

1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one (PubChem CID 67258674) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
PubChem CID67258674
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(Cl)s1)c1ccncn1
InChIInChI=1S/C13H12ClN3OS/c1-17(2)7-9(10-5-6-15-8-16-10)13(18)11-3-4-12(14)19-11/h3-8H,1-2H3
InChIKeyNHUDHXILRZEZAQ-UHFFFAOYSA-N
XLogP2.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-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 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one (CID 67258674) is 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one is CN(C)C=C(C(=O)c1ccc(Cl)s1)c1ccncn1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one?
The InChIKey is NHUDHXILRZEZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-17(2)7-9(10-5-6-15-8-16-10)13(18)11-3-4-12(14)19-11/h3-8H,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one?
1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one has a molecular weight of 293.78 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2-pyrimidin-4-ylprop-2-en-1-one is sourced from PubChem (CID 67258674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).