3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal

C7H5Cl2N3O — CID 169460217

IUPAC3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal
SMILESNc1nc(Cl)c(C=CC=O)c(Cl)n1
InChIInChI=1S/C7H5Cl2N3O/c8-5-4(2-1-3-13)6(9)12-7(10)11-5/h1-3H,(H2,10,11,12)
InChIKeyNXMJFYTUKQBQFP-UHFFFAOYSA-N
MW218.04 g/mol
LogP1.58
Rot. Bonds2

About 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal

3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal (PubChem CID 169460217) has the molecular formula C7H5Cl2N3O and a molecular weight of 218.04 g/mol. Its IUPAC name is 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal.

Molecular Properties

Compound Name3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal
PubChem CID169460217
Molecular FormulaC7H5Cl2N3O
Molecular Weight218.04 g/mol
Exact Mass216.98
IUPAC Name3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal
SMILESNc1nc(Cl)c(C=CC=O)c(Cl)n1
InChIInChI=1S/C7H5Cl2N3O/c8-5-4(2-1-3-13)6(9)12-7(10)11-5/h1-3H,(H2,10,11,12)
InChIKeyNXMJFYTUKQBQFP-UHFFFAOYSA-N
XLogP1.58
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal?
The IUPAC name of 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal (CID 169460217) is 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal.
What is the SMILES notation for 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal?
The canonical SMILES for 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal is Nc1nc(Cl)c(C=CC=O)c(Cl)n1.
What is the InChIKey of 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal?
The InChIKey is NXMJFYTUKQBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N3O/c8-5-4(2-1-3-13)6(9)12-7(10)11-5/h1-3H,(H2,10,11,12).
What are the key properties of 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal?
3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal has a molecular weight of 218.04 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,6-dichloropyrimidin-5-yl)prop-2-enal is sourced from PubChem (CID 169460217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).