(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol

C11H20N4O2 — CID 70856477

IUPAC(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)ncc1OC
InChIInChI=1S/C11H20N4O2/c1-3-4-8(5-6-16)14-10-9(17-2)7-13-11(12)15-10/h7-8,16H,3-6H2,1-2H3,(H3,12,13,14,15)/t8-/m0/s1
InChIKeyLAAATLHMQCVWCS-QMMMGPOBSA-N
MW240.31 g/mol
LogP1.03
Rot. Bonds7

About (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol

(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol (PubChem CID 70856477) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol
PubChem CID70856477
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)ncc1OC
InChIInChI=1S/C11H20N4O2/c1-3-4-8(5-6-16)14-10-9(17-2)7-13-11(12)15-10/h7-8,16H,3-6H2,1-2H3,(H3,12,13,14,15)/t8-/m0/s1
InChIKeyLAAATLHMQCVWCS-QMMMGPOBSA-N
XLogP1.03
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol?
The IUPAC name of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol (CID 70856477) is (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol.
What is the SMILES notation for (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol?
The canonical SMILES for (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)ncc1OC.
What is the InChIKey of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol?
The InChIKey is LAAATLHMQCVWCS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-3-4-8(5-6-16)14-10-9(17-2)7-13-11(12)15-10/h7-8,16H,3-6H2,1-2H3,(H3,12,13,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol?
(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol has a molecular weight of 240.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]hexan-1-ol is sourced from PubChem (CID 70856477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).