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

C7H9ClN4O — CID 88512150

IUPAC1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ncnc(Cl)c1N
InChIInChI=1S/C7H9ClN4O/c1-2-4(13)12-7-5(9)6(8)10-3-11-7/h2-4,13H,1,9H2,(H,10,11,12)
InChIKeyLWSVMVBCUDGJJV-UHFFFAOYSA-N
MW200.63 g/mol
LogP0.63
Rot. Bonds3

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

1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol (PubChem CID 88512150) has the molecular formula C7H9ClN4O and a molecular weight of 200.63 g/mol. Its IUPAC name is 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol
PubChem CID88512150
Molecular FormulaC7H9ClN4O
Molecular Weight200.63 g/mol
Exact Mass200.05
IUPAC Name1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ncnc(Cl)c1N
InChIInChI=1S/C7H9ClN4O/c1-2-4(13)12-7-5(9)6(8)10-3-11-7/h2-4,13H,1,9H2,(H,10,11,12)
InChIKeyLWSVMVBCUDGJJV-UHFFFAOYSA-N
XLogP0.63
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol?
The IUPAC name of 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol (CID 88512150) is 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol.
What is the SMILES notation for 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol?
The canonical SMILES for 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol is C=CC(O)Nc1ncnc(Cl)c1N.
What is the InChIKey of 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol?
The InChIKey is LWSVMVBCUDGJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O/c1-2-4(13)12-7-5(9)6(8)10-3-11-7/h2-4,13H,1,9H2,(H,10,11,12).
What are the key properties of 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol?
1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol has a molecular weight of 200.63 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-6-chloropyrimidin-4-yl)amino]prop-2-en-1-ol is sourced from PubChem (CID 88512150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).