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

C23H34N4O3 — CID 85471640

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H34N4O3/c1-16(2)21-13-22(27(4)18-8-10-29-11-9-18)26-23(25-21)17-6-5-7-20(12-17)30-15-19(28)14-24-3/h5-7,12-13,16,18-19,24,28H,8-11,14-15H2,1-4H3
InChIKeyVSEDMUOUDZDSFW-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.84
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 85471640) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID85471640
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H34N4O3/c1-16(2)21-13-22(27(4)18-8-10-29-11-9-18)26-23(25-21)17-6-5-7-20(12-17)30-15-19(28)14-24-3/h5-7,12-13,16,18-19,24,28H,8-11,14-15H2,1-4H3
InChIKeyVSEDMUOUDZDSFW-UHFFFAOYSA-N
XLogP2.84
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 85471640) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(C(C)C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is VSEDMUOUDZDSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-16(2)21-13-22(27(4)18-8-10-29-11-9-18)26-23(25-21)17-6-5-7-20(12-17)30-15-19(28)14-24-3/h5-7,12-13,16,18-19,24,28H,8-11,14-15H2,1-4H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 414.55 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85471640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).