2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol

C15H13ClN4O — CID 164617358

IUPAC2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol
SMILESC=C(CO)C(c1ccccc1)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C15H13ClN4O/c1-10(7-21)13(11-5-3-2-4-6-11)20-9-19-12-14(16)17-8-18-15(12)20/h2-6,8-9,13,21H,1,7H2
InChIKeyPECQADWONKOLMI-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.62
Rot. Bonds4

About 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol

2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol (PubChem CID 164617358) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol
PubChem CID164617358
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol
SMILESC=C(CO)C(c1ccccc1)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C15H13ClN4O/c1-10(7-21)13(11-5-3-2-4-6-11)20-9-19-12-14(16)17-8-18-15(12)20/h2-6,8-9,13,21H,1,7H2
InChIKeyPECQADWONKOLMI-UHFFFAOYSA-N
XLogP2.62
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
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-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol?
The IUPAC name of 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol (CID 164617358) is 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol.
What is the SMILES notation for 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol?
The canonical SMILES for 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol is C=C(CO)C(c1ccccc1)n1cnc2c(Cl)ncnc21.
What is the InChIKey of 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol?
The InChIKey is PECQADWONKOLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-10(7-21)13(11-5-3-2-4-6-11)20-9-19-12-14(16)17-8-18-15(12)20/h2-6,8-9,13,21H,1,7H2.
What are the key properties of 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol?
2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol has a molecular weight of 300.75 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol is sourced from PubChem (CID 164617358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).