1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C24H30N6O3 — CID 118881239

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H30N6O3/c1-25-14-20(31)15-33-21-5-3-4-17(10-21)24-28-22(18-12-26-16-27-13-18)11-23(29-24)30(2)19-6-8-32-9-7-19/h3-5,10-13,16,19-20,25,31H,6-9,14-15H2,1-2H3
InChIKeyAXQHPYXNKJBYOY-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.17
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881239) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881239
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H30N6O3/c1-25-14-20(31)15-33-21-5-3-4-17(10-21)24-28-22(18-12-26-16-27-13-18)11-23(29-24)30(2)19-6-8-32-9-7-19/h3-5,10-13,16,19-20,25,31H,6-9,14-15H2,1-2H3
InChIKeyAXQHPYXNKJBYOY-UHFFFAOYSA-N
XLogP2.17
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881239) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is AXQHPYXNKJBYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-25-14-20(31)15-33-21-5-3-4-17(10-21)24-28-22(18-12-26-16-27-13-18)11-23(29-24)30(2)19-6-8-32-9-7-19/h3-5,10-13,16,19-20,25,31H,6-9,14-15H2,1-2H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 450.54 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).