N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline

C26H31N5O4S — CID 58289700

IUPACN-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline
SMILESCCCSc1ccc([N+](=O)[O-])c(NCc2cccc(-c3ncc(OCCN4CCOCC4)cn3)c2)c1
InChIInChI=1S/C26H31N5O4S/c1-2-14-36-23-6-7-25(31(32)33)24(16-23)27-17-20-4-3-5-21(15-20)26-28-18-22(19-29-26)35-13-10-30-8-11-34-12-9-30/h3-7,15-16,18-19,27H,2,8-14,17H2,1H3
InChIKeyFJZCBEREXYJSDA-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.88
Rot. Bonds12

About N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline

N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline (PubChem CID 58289700) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline.

Molecular Properties

Compound NameN-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline
PubChem CID58289700
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline
SMILESCCCSc1ccc([N+](=O)[O-])c(NCc2cccc(-c3ncc(OCCN4CCOCC4)cn3)c2)c1
InChIInChI=1S/C26H31N5O4S/c1-2-14-36-23-6-7-25(31(32)33)24(16-23)27-17-20-4-3-5-21(15-20)26-28-18-22(19-29-26)35-13-10-30-8-11-34-12-9-30/h3-7,15-16,18-19,27H,2,8-14,17H2,1H3
InChIKeyFJZCBEREXYJSDA-UHFFFAOYSA-N
XLogP4.88
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[3-(chloromethyl)phenyl]pyrimidin-5-yl]oxyethyl]morpholine;N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline;N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfonylaniline;2-N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-4-propylsulfonylbenzene-1,2-diamine;2-nitro-5-propylsulfanylaniline;4-[2-[2-[3-[(6-propylsulfonylbenzotriazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxyethyl]morpholine
CID 160986380
4-[2-[2-[3-(chloromethyl)phenyl]pyrimidin-5-yl]oxyethyl]morpholine;hydrochloride
CID 66985501
CID 58289690
CID 58289690
2-fluoro-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-nitroaniline
CID 48557266
5-bromo-3-N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyrazine-2,3-diamine
CID 88934760
[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 52764738
7-N-ethyl-4-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-nitroquinazoline-4,7-diamine
CID 21465428
3-[1-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68509959
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56574077
6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 46836396
4-[2-[2-[3-[(5-chlorobenzotriazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxyethyl]morpholine
CID 58289756
3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 46833194

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline?
The IUPAC name of N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline (CID 58289700) is N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline.
What is the SMILES notation for N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline?
The canonical SMILES for N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline is CCCSc1ccc([N+](=O)[O-])c(NCc2cccc(-c3ncc(OCCN4CCOCC4)cn3)c2)c1.
What is the InChIKey of N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline?
The InChIKey is FJZCBEREXYJSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-2-14-36-23-6-7-25(31(32)33)24(16-23)27-17-20-4-3-5-21(15-20)26-28-18-22(19-29-26)35-13-10-30-8-11-34-12-9-30/h3-7,15-16,18-19,27H,2,8-14,17H2,1H3.
What are the key properties of N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline?
N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline has a molecular weight of 509.63 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline is sourced from PubChem (CID 58289700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).