4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

C17H21ClN6O3 — CID 22534952

IUPAC4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN6O3/c18-14-3-1-13(2-4-14)11-20-17-15(24(25)26)16(21-12-22-17)19-5-6-23-7-9-27-10-8-23/h1-4,12H,5-11H2,(H2,19,20,21,22)
InChIKeyGHMQXQMUGUEXLK-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.39
Rot. Bonds8

About 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine

4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22534952) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22534952
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN6O3/c18-14-3-1-13(2-4-14)11-20-17-15(24(25)26)16(21-12-22-17)19-5-6-23-7-9-27-10-8-23/h1-4,12H,5-11H2,(H2,19,20,21,22)
InChIKeyGHMQXQMUGUEXLK-UHFFFAOYSA-N
XLogP2.39
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.39
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-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534185
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
4-chloro-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903165
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
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine (CID 22534952) is 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1NCc1ccc(Cl)cc1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GHMQXQMUGUEXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c18-14-3-1-13(2-4-14)11-20-17-15(24(25)26)16(21-12-22-17)19-5-6-23-7-9-27-10-8-23/h1-4,12H,5-11H2,(H2,19,20,21,22).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine?
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 392.85 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22534952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).