2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol

C12H22N4O2 — CID 114172023

IUPAC2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol
SMILESCC(C)c1c(N)ncnc1NCCCOCCO
InChIInChI=1S/C12H22N4O2/c1-9(2)10-11(13)15-8-16-12(10)14-4-3-6-18-7-5-17/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)
InChIKeyFSMQWUARROQAJK-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.99
Rot. Bonds8

About 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol

2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol (PubChem CID 114172023) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol
PubChem CID114172023
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol
SMILESCC(C)c1c(N)ncnc1NCCCOCCO
InChIInChI=1S/C12H22N4O2/c1-9(2)10-11(13)15-8-16-12(10)14-4-3-6-18-7-5-17/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)
InChIKeyFSMQWUARROQAJK-UHFFFAOYSA-N
XLogP0.99
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
The IUPAC name of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol (CID 114172023) is 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol is CC(C)c1c(N)ncnc1NCCCOCCO.
What is the InChIKey of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
The InChIKey is FSMQWUARROQAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)10-11(13)15-8-16-12(10)14-4-3-6-18-7-5-17/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol?
2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol has a molecular weight of 254.33 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]propoxy]ethanol is sourced from PubChem (CID 114172023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).