1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol

C26H33N3O4S — CID 157433165

IUPAC1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCCCCCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1
InChIInChI=1S/C26H33N3O4S/c1-4-5-6-9-21-16-25(19-11-13-24(14-12-19)34(3,31)32)29-26(28-21)20-8-7-10-23(15-20)33-18-22(30)17-27-2/h7-8,10-16,22,27,30H,4-6,9,17-18H2,1-3H3
InChIKeyOKLIVHZQQQRRGA-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.91
Rot. Bonds12

About 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 157433165) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID157433165
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCCCCCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1
InChIInChI=1S/C26H33N3O4S/c1-4-5-6-9-21-16-25(19-11-13-24(14-12-19)34(3,31)32)29-26(28-21)20-8-7-10-23(15-20)33-18-22(30)17-27-2/h7-8,10-16,22,27,30H,4-6,9,17-18H2,1-3H3
InChIKeyOKLIVHZQQQRRGA-UHFFFAOYSA-N
XLogP3.91
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 85473056
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85472808
(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 158830893
1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881352
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159948690
1-[3-(4-amino-5-methyl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 144707881
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 85472436
1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 147690304
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159453142
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 153202325
1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048090

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 157433165) is 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol is CCCCCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is OKLIVHZQQQRRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-4-5-6-9-21-16-25(19-11-13-24(14-12-19)34(3,31)32)29-26(28-21)20-8-7-10-23(15-20)33-18-22(30)17-27-2/h7-8,10-16,22,27,30H,4-6,9,17-18H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 483.63 g/mol, XLogP of 3.91, 12 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-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 157433165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).