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

C12H22N4O2 — CID 66575871

IUPAC(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OC
InChIInChI=1S/C12H22N4O2/c1-3-4-5-9(6-7-17)15-11-10(18-2)8-14-12(13)16-11/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1
InChIKeyVHYHGSJSNJIJDN-VIFPVBQESA-N
MW254.33 g/mol
LogP1.42
Rot. Bonds8

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

(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol (PubChem CID 66575871) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol
PubChem CID66575871
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OC
InChIInChI=1S/C12H22N4O2/c1-3-4-5-9(6-7-17)15-11-10(18-2)8-14-12(13)16-11/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1
InChIKeyVHYHGSJSNJIJDN-VIFPVBQESA-N
XLogP1.42
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 ≤ 51.42
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]heptan-1-ol?
The IUPAC name of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol (CID 66575871) is (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol.
What is the SMILES notation for (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol?
The canonical SMILES for (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol is CCCC[C@@H](CCO)Nc1nc(N)ncc1OC.
What is the InChIKey of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol?
The InChIKey is VHYHGSJSNJIJDN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-4-5-9(6-7-17)15-11-10(18-2)8-14-12(13)16-11/h8-9,17H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol?
(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptan-1-ol has a molecular weight of 254.33 g/mol, XLogP of 1.42, 8 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]heptan-1-ol is sourced from PubChem (CID 66575871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).