1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol

C8H9Cl2N3O — CID 58201189

IUPAC1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol
SMILESC=CCC(O)c1c(Cl)nc(N)nc1Cl
InChIInChI=1S/C8H9Cl2N3O/c1-2-3-4(14)5-6(9)12-8(11)13-7(5)10/h2,4,14H,1,3H2,(H2,11,12,13)
InChIKeyJIUGZTJDCKEGTL-UHFFFAOYSA-N
MW234.09 g/mol
LogP1.98
Rot. Bonds3

About 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol

1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol (PubChem CID 58201189) has the molecular formula C8H9Cl2N3O and a molecular weight of 234.09 g/mol. Its IUPAC name is 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol
PubChem CID58201189
Molecular FormulaC8H9Cl2N3O
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol
SMILESC=CCC(O)c1c(Cl)nc(N)nc1Cl
InChIInChI=1S/C8H9Cl2N3O/c1-2-3-4(14)5-6(9)12-8(11)13-7(5)10/h2,4,14H,1,3H2,(H2,11,12,13)
InChIKeyJIUGZTJDCKEGTL-UHFFFAOYSA-N
XLogP1.98
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol?
The IUPAC name of 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol (CID 58201189) is 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol?
The canonical SMILES for 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol is C=CCC(O)c1c(Cl)nc(N)nc1Cl.
What is the InChIKey of 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol?
The InChIKey is JIUGZTJDCKEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3O/c1-2-3-4(14)5-6(9)12-8(11)13-7(5)10/h2,4,14H,1,3H2,(H2,11,12,13).
What are the key properties of 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol?
1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol has a molecular weight of 234.09 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,6-dichloropyrimidin-5-yl)but-3-en-1-ol is sourced from PubChem (CID 58201189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).