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

C21H34N4OS — CID 143633077

IUPACethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESCC.CC.CCSCc1cc(N2CCOCC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C17H22N4OS.2C2H6/c1-2-23-12-15-11-16(21-7-9-22-10-8-21)20-17(19-15)13-3-5-14(18)6-4-13;2*1-2/h3-6,11H,2,7-10,12,18H2,1H3;2*1-2H3
InChIKeyOHIXRUPJQSIRQA-UHFFFAOYSA-N
MW390.60 g/mol
LogP4.87
Rot. Bonds5

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

ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline (PubChem CID 143633077) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline.

Molecular Properties

Compound Nameethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
PubChem CID143633077
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC Nameethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESCC.CC.CCSCc1cc(N2CCOCC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C17H22N4OS.2C2H6/c1-2-23-12-15-11-16(21-7-9-22-10-8-21)20-17(19-15)13-3-5-14(18)6-4-13;2*1-2/h3-6,11H,2,7-10,12,18H2,1H3;2*1-2H3
InChIKeyOHIXRUPJQSIRQA-UHFFFAOYSA-N
XLogP4.87
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 54.87
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

4-[4-morpholin-4-yl-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]aniline
CID 143633228
2-(4-aminophenyl)-6-morpholin-4-ylpyrimidine-4-carboxylic acid
CID 143633269
ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143633197
ethanamine;formaldehyde;4-[4-morpholin-4-yl-6-(2-propan-2-ylsulfanylpropan-2-yl)pyrimidin-2-yl]aniline
CID 143633131
formamide;4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)aniline
CID 143633375
2-[2-amino-5-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-iminoethanol
CID 143504256
2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide
CID 24803955
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium
CID 143633333
1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 143633252

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The IUPAC name of ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline (CID 143633077) is ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline.
What is the SMILES notation for ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The canonical SMILES for ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline is CC.CC.CCSCc1cc(N2CCOCC2)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The InChIKey is OHIXRUPJQSIRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.2C2H6/c1-2-23-12-15-11-16(21-7-9-22-10-8-21)20-17(19-15)13-3-5-14(18)6-4-13;2*1-2/h3-6,11H,2,7-10,12,18H2,1H3;2*1-2H3.
What are the key properties of ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline?
ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline has a molecular weight of 390.60 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline is sourced from PubChem (CID 143633077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).