N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

C21H31N7O5S — CID 22526179

IUPACN,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NCCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H31N7O5S/c1-3-27(4-2)34(31,32)18-8-6-17(7-9-18)25-21-19(28(29)30)20(23-16-24-21)22-10-5-11-26-12-14-33-15-13-26/h6-9,16H,3-5,10-15H2,1-2H3,(H2,22,23,24,25)
InChIKeyHOBHUGXOTPKLIJ-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.29
Rot. Bonds12

About N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide

N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 22526179) has the molecular formula C21H31N7O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID22526179
Molecular FormulaC21H31N7O5S
Molecular Weight493.59 g/mol
Exact Mass493.21
IUPAC NameN,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NCCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H31N7O5S/c1-3-27(4-2)34(31,32)18-8-6-17(7-9-18)25-21-19(28(29)30)20(23-16-24-21)22-10-5-11-26-12-14-33-15-13-26/h6-9,16H,3-5,10-15H2,1-2H3,(H2,22,23,24,25)
InChIKeyHOBHUGXOTPKLIJ-UHFFFAOYSA-N
XLogP2.29
TPSA142.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
N,N-diethyl-4-[[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 23487521
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487909
4-methyl-N'-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536934
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
N,N-diethyl-4-[[5-nitro-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 22527787

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide (CID 22526179) is N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NCCCN3CCOCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is HOBHUGXOTPKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O5S/c1-3-27(4-2)34(31,32)18-8-6-17(7-9-18)25-21-19(28(29)30)20(23-16-24-21)22-10-5-11-26-12-14-33-15-13-26/h6-9,16H,3-5,10-15H2,1-2H3,(H2,22,23,24,25).
What are the key properties of N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide?
N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 22526179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).