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

C24H36N4O3 — CID 85471768

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C(C)C)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H36N4O3/c1-16(2)22-17(3)24(28(5)19-9-11-30-12-10-19)27-23(26-22)18-7-6-8-21(13-18)31-15-20(29)14-25-4/h6-8,13,16,19-20,25,29H,9-12,14-15H2,1-5H3
InChIKeyFWDKNNVYNZHWOP-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.15
Rot. Bonds9

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

1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 85471768) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID85471768
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C(C)C)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H36N4O3/c1-16(2)22-17(3)24(28(5)19-9-11-30-12-10-19)27-23(26-22)18-7-6-8-21(13-18)31-15-20(29)14-25-4/h6-8,13,16,19-20,25,29H,9-12,14-15H2,1-5H3
InChIKeyFWDKNNVYNZHWOP-UHFFFAOYSA-N
XLogP3.15
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.15
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-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 85471768) is 1-(methylamino)-3-[3-[5-methyl-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-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(C(C)C)c(C)c(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is FWDKNNVYNZHWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-16(2)22-17(3)24(28(5)19-9-11-30-12-10-19)27-23(26-22)18-7-6-8-21(13-18)31-15-20(29)14-25-4/h6-8,13,16,19-20,25,29H,9-12,14-15H2,1-5H3.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 428.58 g/mol, XLogP of 3.15, 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-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85471768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).