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

C17H21ClN6O3 — CID 23486009

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21ClN6O3/c1-12-2-3-13(18)10-14(12)22-17-15(24(25)26)16(20-11-21-17)19-4-5-23-6-8-27-9-7-23/h2-3,10-11H,4-9H2,1H3,(H2,19,20,21,22)
InChIKeyXHYQJFQJUHGZDG-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.83
Rot. Bonds7

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

4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23486009) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23486009
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21ClN6O3/c1-12-2-3-13(18)10-14(12)22-17-15(24(25)26)16(20-11-21-17)19-4-5-23-6-8-27-9-7-23/h2-3,10-11H,4-9H2,1H3,(H2,19,20,21,22)
InChIKeyXHYQJFQJUHGZDG-UHFFFAOYSA-N
XLogP2.83
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.83
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-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534185
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
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
4-methyl-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903164
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
4-methyl-N'-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536934
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (CID 23486009) is 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(Cl)cc1Nc1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is XHYQJFQJUHGZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c1-12-2-3-13(18)10-14(12)22-17-15(24(25)26)16(20-11-21-17)19-4-5-23-6-8-27-9-7-23/h2-3,10-11H,4-9H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 392.85 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23486009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).