ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline

C25H40N4OS — CID 143633197

IUPACethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESCC.CCCCC(C)SC(C)(C)c1cc(N2CCOCC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C23H34N4OS.C2H6/c1-5-6-7-17(2)29-23(3,4)20-16-21(27-12-14-28-15-13-27)26-22(25-20)18-8-10-19(24)11-9-18;1-2/h8-11,16-17H,5-7,12-15,24H2,1-4H3;1-2H3
InChIKeyYMOWBXLAZHOFPD-UHFFFAOYSA-N
MW444.69 g/mol
LogP6.14
Rot. Bonds8

About ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline

ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline (PubChem CID 143633197) has the molecular formula C25H40N4OS and a molecular weight of 444.69 g/mol. Its IUPAC name is ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline.

Molecular Properties

Compound Nameethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
PubChem CID143633197
Molecular FormulaC25H40N4OS
Molecular Weight444.69 g/mol
Exact Mass444.29
IUPAC Nameethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESCC.CCCCC(C)SC(C)(C)c1cc(N2CCOCC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C23H34N4OS.C2H6/c1-5-6-7-17(2)29-23(3,4)20-16-21(27-12-14-28-15-13-27)26-22(25-20)18-8-10-19(24)11-9-18;1-2/h8-11,16-17H,5-7,12-15,24H2,1-4H3;1-2H3
InChIKeyYMOWBXLAZHOFPD-UHFFFAOYSA-N
XLogP6.14
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethanamine;formaldehyde;4-[4-morpholin-4-yl-6-(2-propan-2-ylsulfanylpropan-2-yl)pyrimidin-2-yl]aniline
CID 143633131
ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143633077
N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline
CID 143633035
2-(4-aminophenyl)-6-morpholin-4-ylpyrimidine-4-carboxylic acid
CID 143633269
4-[4-[1-(2,4-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741509
4-[4-morpholin-4-yl-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]aniline
CID 143633228
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
4-[6-(2-methylsulfanylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 143742170
[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid
CID 68978963
4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)aniline
CID 46201892
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide
CID 24803955
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea
CID 143742145

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The IUPAC name of ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline (CID 143633197) is ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline.
What is the SMILES notation for ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The canonical SMILES for ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline is CC.CCCCC(C)SC(C)(C)c1cc(N2CCOCC2)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The InChIKey is YMOWBXLAZHOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS.C2H6/c1-5-6-7-17(2)29-23(3,4)20-16-21(27-12-14-28-15-13-27)26-22(25-20)18-8-10-19(24)11-9-18;1-2/h8-11,16-17H,5-7,12-15,24H2,1-4H3;1-2H3.
What are the key properties of ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline has a molecular weight of 444.69 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline is sourced from PubChem (CID 143633197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).