4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

C16H18Cl2N6O3 — CID 22534185

IUPAC4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N6O3/c17-11-1-2-13(12(18)9-11)22-16-14(24(25)26)15(20-10-21-16)19-3-4-23-5-7-27-8-6-23/h1-2,9-10H,3-8H2,(H2,19,20,21,22)
InChIKeyDDKORBDFVJYVAK-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.18
Rot. Bonds7

About 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22534185) has the molecular formula C16H18Cl2N6O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22534185
Molecular FormulaC16H18Cl2N6O3
Molecular Weight413.27 g/mol
Exact Mass412.08
IUPAC Name4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N6O3/c17-11-1-2-13(12(18)9-11)22-16-14(24(25)26)15(20-10-21-16)19-3-4-23-5-7-27-8-6-23/h1-2,9-10H,3-8H2,(H2,19,20,21,22)
InChIKeyDDKORBDFVJYVAK-UHFFFAOYSA-N
XLogP3.18
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534952
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
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-chloro-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903165
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (CID 22534185) is 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is DDKORBDFVJYVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O3/c17-11-1-2-13(12(18)9-11)22-16-14(24(25)26)15(20-10-21-16)19-3-4-23-5-7-27-8-6-23/h1-2,9-10H,3-8H2,(H2,19,20,21,22).
What are the key properties of 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 413.27 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22534185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).