(6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone

C7H7ClN2O2 — CID 176538922

IUPAC(6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone
SMILESCCOC1=C(Cl)NC(=C=O)N=C1
InChIInChI=1S/C7H7ClN2O2/c1-2-12-5-3-9-6(4-11)10-7(5)8/h3,10H,2H2,1H3
InChIKeyCJNWRTOBGALEDZ-UHFFFAOYSA-N
MW186.60 g/mol
LogP0.78
Rot. Bonds2

About (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone

(6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone (PubChem CID 176538922) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone.

Molecular Properties

Compound Name(6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone
PubChem CID176538922
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name(6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone
SMILESCCOC1=C(Cl)NC(=C=O)N=C1
InChIInChI=1S/C7H7ClN2O2/c1-2-12-5-3-9-6(4-11)10-7(5)8/h3,10H,2H2,1H3
InChIKeyCJNWRTOBGALEDZ-UHFFFAOYSA-N
XLogP0.78
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone 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 (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone?
The IUPAC name of (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone (CID 176538922) is (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone.
What is the SMILES notation for (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone?
The canonical SMILES for (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone is CCOC1=C(Cl)NC(=C=O)N=C1.
What is the InChIKey of (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone?
The InChIKey is CJNWRTOBGALEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-2-12-5-3-9-6(4-11)10-7(5)8/h3,10H,2H2,1H3.
What are the key properties of (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone?
(6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone has a molecular weight of 186.60 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-ethoxy-1H-pyrimidin-2-ylidene)methanone is sourced from PubChem (CID 176538922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).