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

C14H18N4O2 — CID 23470807

IUPAC5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol
SMILESCCCOc1ccc(Cc2cnc(N)nc2N)cc1O
InChIInChI=1S/C14H18N4O2/c1-2-5-20-12-4-3-9(7-11(12)19)6-10-8-17-14(16)18-13(10)15/h3-4,7-8,19H,2,5-6H2,1H3,(H4,15,16,17,18)
InChIKeyQCWATYKBFYVIAE-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.73
Rot. Bonds5

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

5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol (PubChem CID 23470807) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol.

Molecular Properties

Compound Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol
PubChem CID23470807
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol
SMILESCCCOc1ccc(Cc2cnc(N)nc2N)cc1O
InChIInChI=1S/C14H18N4O2/c1-2-5-20-12-4-3-9(7-11(12)19)6-10-8-17-14(16)18-13(10)15/h3-4,7-8,19H,2,5-6H2,1H3,(H4,15,16,17,18)
InChIKeyQCWATYKBFYVIAE-UHFFFAOYSA-N
XLogP1.73
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol?
The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol (CID 23470807) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol.
What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol?
The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol is CCCOc1ccc(Cc2cnc(N)nc2N)cc1O.
What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol?
The InChIKey is QCWATYKBFYVIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-5-20-12-4-3-9(7-11(12)19)6-10-8-17-14(16)18-13(10)15/h3-4,7-8,19H,2,5-6H2,1H3,(H4,15,16,17,18).
What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol?
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol has a molecular weight of 274.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol is sourced from PubChem (CID 23470807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).