4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol

C14H16N4O — CID 14570146

IUPAC4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)ccc1O
InChIInChI=1S/C14H16N4O/c1-2-3-10-6-9(4-5-12(10)19)7-11-8-17-14(16)18-13(11)15/h2,4-6,8,19H,1,3,7H2,(H4,15,16,17,18)
InChIKeyGCVVFJQMEBKWCJ-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.67
Rot. Bonds4

About 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol (PubChem CID 14570146) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol.

Molecular Properties

Compound Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol
PubChem CID14570146
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol
SMILESC=CCc1cc(Cc2cnc(N)nc2N)ccc1O
InChIInChI=1S/C14H16N4O/c1-2-3-10-6-9(4-5-12(10)19)7-11-8-17-14(16)18-13(11)15/h2,4-6,8,19H,1,3,7H2,(H4,15,16,17,18)
InChIKeyGCVVFJQMEBKWCJ-UHFFFAOYSA-N
XLogP1.67
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.67
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 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol?
The IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol (CID 14570146) is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol.
What is the SMILES notation for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol?
The canonical SMILES for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol is C=CCc1cc(Cc2cnc(N)nc2N)ccc1O.
What is the InChIKey of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol?
The InChIKey is GCVVFJQMEBKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-3-10-6-9(4-5-12(10)19)7-11-8-17-14(16)18-13(11)15/h2,4-6,8,19H,1,3,7H2,(H4,15,16,17,18).
What are the key properties of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol?
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol has a molecular weight of 256.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-prop-2-enylphenol is sourced from PubChem (CID 14570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).