2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol

C8H11ClN4O — CID 130719253

IUPAC2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol
SMILESC=CC(CO)Nc1ncnc(N)c1Cl
InChIInChI=1S/C8H11ClN4O/c1-2-5(3-14)13-8-6(9)7(10)11-4-12-8/h2,4-5,14H,1,3H2,(H3,10,11,12,13)
InChIKeyRCGPXOSCIVRFKD-UHFFFAOYSA-N
MW214.66 g/mol
LogP0.67
Rot. Bonds4

About 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol

2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol (PubChem CID 130719253) has the molecular formula C8H11ClN4O and a molecular weight of 214.66 g/mol. Its IUPAC name is 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol.

Molecular Properties

Compound Name2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol
PubChem CID130719253
Molecular FormulaC8H11ClN4O
Molecular Weight214.66 g/mol
Exact Mass214.06
IUPAC Name2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol
SMILESC=CC(CO)Nc1ncnc(N)c1Cl
InChIInChI=1S/C8H11ClN4O/c1-2-5(3-14)13-8-6(9)7(10)11-4-12-8/h2,4-5,14H,1,3H2,(H3,10,11,12,13)
InChIKeyRCGPXOSCIVRFKD-UHFFFAOYSA-N
XLogP0.67
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.66
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol?
The IUPAC name of 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol (CID 130719253) is 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol.
What is the SMILES notation for 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol?
The canonical SMILES for 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol is C=CC(CO)Nc1ncnc(N)c1Cl.
What is the InChIKey of 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol?
The InChIKey is RCGPXOSCIVRFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O/c1-2-5(3-14)13-8-6(9)7(10)11-4-12-8/h2,4-5,14H,1,3H2,(H3,10,11,12,13).
What are the key properties of 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol?
2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol has a molecular weight of 214.66 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-chloropyrimidin-4-yl)amino]but-3-en-1-ol is sourced from PubChem (CID 130719253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).