N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide

C8H7Cl2N3O — CID 86617580

IUPACN-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cnc(Cl)nc1Cl
InChIInChI=1S/C8H7Cl2N3O/c1-3-6(14)13(2)5-4-11-8(10)12-7(5)9/h3-4H,1H2,2H3
InChIKeyAWCSRXOTVSIEBI-UHFFFAOYSA-N
MW232.07 g/mol
LogP1.93
Rot. Bonds2

About N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide

N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide (PubChem CID 86617580) has the molecular formula C8H7Cl2N3O and a molecular weight of 232.07 g/mol. Its IUPAC name is N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide
PubChem CID86617580
Molecular FormulaC8H7Cl2N3O
Molecular Weight232.07 g/mol
Exact Mass231.00
IUPAC NameN-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cnc(Cl)nc1Cl
InChIInChI=1S/C8H7Cl2N3O/c1-3-6(14)13(2)5-4-11-8(10)12-7(5)9/h3-4H,1H2,2H3
InChIKeyAWCSRXOTVSIEBI-UHFFFAOYSA-N
XLogP1.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide?
The IUPAC name of N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide (CID 86617580) is N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide.
What is the SMILES notation for N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide?
The canonical SMILES for N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide is C=CC(=O)N(C)c1cnc(Cl)nc1Cl.
What is the InChIKey of N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide?
The InChIKey is AWCSRXOTVSIEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N3O/c1-3-6(14)13(2)5-4-11-8(10)12-7(5)9/h3-4H,1H2,2H3.
What are the key properties of N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide?
N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide has a molecular weight of 232.07 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichloropyrimidin-5-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 86617580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).