3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

C29H40N4O4S — CID 169233092

IUPAC3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
SMILESCC.CCc1c(OCC(N)COC(C)C)nc(NSc2cccc(C(=O)O)c2)nc1-c1c(C)cccc1C
InChIInChI=1S/C27H34N4O4S.C2H6/c1-6-22-24(23-17(4)9-7-10-18(23)5)29-27(30-25(22)35-15-20(28)14-34-16(2)3)31-36-21-12-8-11-19(13-21)26(32)33;1-2/h7-13,16,20H,6,14-15,28H2,1-5H3,(H,32,33)(H,29,30,31);1-2H3
InChIKeyZRGXYRXJXGDBLN-UHFFFAOYSA-N
MW540.73 g/mol
LogP6.30
Rot. Bonds12

About 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane

3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (PubChem CID 169233092) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.

Molecular Properties

Compound Name3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
PubChem CID169233092
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC Name3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
SMILESCC.CCc1c(OCC(N)COC(C)C)nc(NSc2cccc(C(=O)O)c2)nc1-c1c(C)cccc1C
InChIInChI=1S/C27H34N4O4S.C2H6/c1-6-22-24(23-17(4)9-7-10-18(23)5)29-27(30-25(22)35-15-20(28)14-34-16(2)3)31-36-21-12-8-11-19(13-21)26(32)33;1-2/h7-13,16,20H,6,14-15,28H2,1-5H3,(H,32,33)(H,29,30,31);1-2H3
InChIKeyZRGXYRXJXGDBLN-UHFFFAOYSA-N
XLogP6.30
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-amino-4,4-dimethylpentoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243219
3-[[4-chloro-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167017322
3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242875
3-[[4-[2-amino-3,3-di(cyclobutyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 169233592
3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163243337
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 167012408
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655676
3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163245512
3-[[4-[4,4-dimethyl-2-[(4-methylphenyl)methylamino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163244704
methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
CID 163243082
3-[[4-(2,6-dimethylphenyl)-6-[2-[(6-ethylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-(1-fluorocyclobutyl)propoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 169233022
3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163244668

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
The IUPAC name of 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane (CID 169233092) is 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane.
What is the SMILES notation for 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
The canonical SMILES for 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is CC.CCc1c(OCC(N)COC(C)C)nc(NSc2cccc(C(=O)O)c2)nc1-c1c(C)cccc1C.
What is the InChIKey of 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
The InChIKey is ZRGXYRXJXGDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S.C2H6/c1-6-22-24(23-17(4)9-7-10-18(23)5)29-27(30-25(22)35-15-20(28)14-34-16(2)3)31-36-21-12-8-11-19(13-21)26(32)33;1-2/h7-13,16,20H,6,14-15,28H2,1-5H3,(H,32,33)(H,29,30,31);1-2H3.
What are the key properties of 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane?
3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane has a molecular weight of 540.73 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-3-propan-2-yloxypropoxy)-6-(2,6-dimethylphenyl)-5-ethylpyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane is sourced from PubChem (CID 169233092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).