4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine

C17H21ClN6O3 — CID 22526205

IUPAC4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCCN2CCOCC2)ncnc1Nc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN6O3/c18-13-3-1-4-14(11-13)22-17-15(24(25)26)16(20-12-21-17)19-5-2-6-23-7-9-27-10-8-23/h1,3-4,11-12H,2,5-10H2,(H2,19,20,21,22)
InChIKeyNBPYHUIJTMPDKC-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.92
Rot. Bonds8

About 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22526205) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22526205
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCCN2CCOCC2)ncnc1Nc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN6O3/c18-13-3-1-4-14(11-13)22-17-15(24(25)26)16(20-12-21-17)19-5-2-6-23-7-9-27-10-8-23/h1,3-4,11-12H,2,5-10H2,(H2,19,20,21,22)
InChIKeyNBPYHUIJTMPDKC-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534185
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22526179
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487909
6-N-(3-chlorophenyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
CID 110172152
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534952
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine (CID 22526205) is 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCCN2CCOCC2)ncnc1Nc1cccc(Cl)c1.
What is the InChIKey of 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is NBPYHUIJTMPDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c18-13-3-1-4-14(11-13)22-17-15(24(25)26)16(20-12-21-17)19-5-2-6-23-7-9-27-10-8-23/h1,3-4,11-12H,2,5-10H2,(H2,19,20,21,22).
What are the key properties of 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 392.85 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22526205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).