1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol

C16H22N4O3 — CID 57329116

IUPAC1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)O
InChIInChI=1S/C16H22N4O3/c1-8(2)10-5-12(22-4)11(9(3)21)6-13(10)23-14-7-19-16(18)20-15(14)17/h5-9,21H,1-4H3,(H4,17,18,19,20)
InChIKeyMZODADHVCMQGRL-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.62
Rot. Bonds5

About 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol

1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol (PubChem CID 57329116) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol.

Molecular Properties

Compound Name1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol
PubChem CID57329116
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)O
InChIInChI=1S/C16H22N4O3/c1-8(2)10-5-12(22-4)11(9(3)21)6-13(10)23-14-7-19-16(18)20-15(14)17/h5-9,21H,1-4H3,(H4,17,18,19,20)
InChIKeyMZODADHVCMQGRL-UHFFFAOYSA-N
XLogP2.62
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol?
The IUPAC name of 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol (CID 57329116) is 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol.
What is the SMILES notation for 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol?
The canonical SMILES for 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol is COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)O.
What is the InChIKey of 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol?
The InChIKey is MZODADHVCMQGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-8(2)10-5-12(22-4)11(9(3)21)6-13(10)23-14-7-19-16(18)20-15(14)17/h5-9,21H,1-4H3,(H4,17,18,19,20).
What are the key properties of 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol?
1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol has a molecular weight of 318.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]ethanol is sourced from PubChem (CID 57329116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).