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

C23H33ClN4O3 — CID 85472026

IUPAC1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(C(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H33ClN4O3/c1-15(2)21-12-22(28(4)18-5-7-30-8-6-18)27-23(26-21)16-9-17(24)11-20(10-16)31-14-19(29)13-25-3/h9-12,15,18-19,25,29H,5-8,13-14H2,1-4H3
InChIKeyZHGXMCJRZIDFMX-UHFFFAOYSA-N
MW449.00 g/mol
LogP3.49
Rot. Bonds9

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

1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472026) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472026
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(C(C)C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H33ClN4O3/c1-15(2)21-12-22(28(4)18-5-7-30-8-6-18)27-23(26-21)16-9-17(24)11-20(10-16)31-14-19(29)13-25-3/h9-12,15,18-19,25,29H,5-8,13-14H2,1-4H3
InChIKeyZHGXMCJRZIDFMX-UHFFFAOYSA-N
XLogP3.49
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-chlorophenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 70977804
US10633389, Example 500-1a
CID 118881208
US10633389, Example 518-1a
CID 118881217
US10633389, Example 578-1a
CID 118881281
US10633389, Example 586-1a
CID 118881288
US10633389, Example 594-1a
CID 118881297
US10633389, Example 596-1a
CID 118881298
US10633389, Example 595-1a
CID 118881299
US10633389, Example 446-1a
CID 118883530
3-{2-Amino-6-[(5-chloro-2-ethoxybenzyl)(methyl)amino]pyrimidin-4-yl}cyclobutanol
CID 91767503
US10633389, Example 626-1a
CID 118883918
US10633389, Example 7-1
CID 85471500

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472026) is 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(C(C)C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is ZHGXMCJRZIDFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O3/c1-15(2)21-12-22(28(4)18-5-7-30-8-6-18)27-23(26-21)16-9-17(24)11-20(10-16)31-14-19(29)13-25-3/h9-12,15,18-19,25,29H,5-8,13-14H2,1-4H3.
What are the key properties of 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 449.00 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-[methyl(oxan-4-yl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).