2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol

C16H22N4O — CID 13112732

IUPAC2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol
SMILESCc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N4O/c1-9-5-10(7-12(13(9)21)16(2,3)4)6-11-8-19-15(18)20-14(11)17/h5,7-8,21H,6H2,1-4H3,(H4,17,18,19,20)
InChIKeyCNXOYJDOJBIVDI-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.54
Rot. Bonds2

About 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol

2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol (PubChem CID 13112732) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol
PubChem CID13112732
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol
SMILESCc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N4O/c1-9-5-10(7-12(13(9)21)16(2,3)4)6-11-8-19-15(18)20-14(11)17/h5,7-8,21H,6H2,1-4H3,(H4,17,18,19,20)
InChIKeyCNXOYJDOJBIVDI-UHFFFAOYSA-N
XLogP2.54
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol (CID 13112732) is 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol is Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol?
The InChIKey is CNXOYJDOJBIVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-9-5-10(7-12(13(9)21)16(2,3)4)6-11-8-19-15(18)20-14(11)17/h5,7-8,21H,6H2,1-4H3,(H4,17,18,19,20).
What are the key properties of 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol?
2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol has a molecular weight of 286.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]-6-methylphenol is sourced from PubChem (CID 13112732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).