4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol

C16H22N4O — CID 13112736

IUPAC4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol
SMILESCCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIInChI=1S/C16H22N4O/c1-3-5-12-7-10(6-11(4-2)14(12)21)8-13-9-19-16(18)20-15(13)17/h6-7,9,21H,3-5,8H2,1-2H3,(H4,17,18,19,20)
InChIKeyVLYJATOLYFZNCF-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.45
Rot. Bonds5

About 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol (PubChem CID 13112736) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol.

Molecular Properties

Compound Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol
PubChem CID13112736
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol
SMILESCCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIInChI=1S/C16H22N4O/c1-3-5-12-7-10(6-11(4-2)14(12)21)8-13-9-19-16(18)20-15(13)17/h6-7,9,21H,3-5,8H2,1-2H3,(H4,17,18,19,20)
InChIKeyVLYJATOLYFZNCF-UHFFFAOYSA-N
XLogP2.45
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 621973
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CID 504026
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CID 623352
CID 623352
CID 12655201
CID 12655201
CID 12655203
CID 12655203
CID 649046
CID 649046
CID 77620524
CID 77620524
CID 13953684
CID 13953684
CID 13953685
CID 13953685
CID 14570150
CID 14570150
CID 14570151
CID 14570151

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol?
The IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol (CID 13112736) is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol.
What is the SMILES notation for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol?
The canonical SMILES for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol is CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O.
What is the InChIKey of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol?
The InChIKey is VLYJATOLYFZNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-5-12-7-10(6-11(4-2)14(12)21)8-13-9-19-16(18)20-15(13)17/h6-7,9,21H,3-5,8H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol?
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol has a molecular weight of 286.38 g/mol, XLogP of 2.45, 5 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-ethyl-6-propylphenol is sourced from PubChem (CID 13112736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).