2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione

C21H16ClN5O5 — CID 121400792

IUPAC2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClN5O5/c22-21-23-12-17(27(30)31)18(25-21)24-13-6-8-14(9-7-13)32-11-3-10-26-19(28)15-4-1-2-5-16(15)20(26)29/h1-2,4-9,12H,3,10-11H2,(H,23,24,25)
InChIKeyWZCZYPBDWFFWHV-UHFFFAOYSA-N
MW453.84 g/mol
LogP3.85
Rot. Bonds8

About 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 121400792) has the molecular formula C21H16ClN5O5 and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione
PubChem CID121400792
Molecular FormulaC21H16ClN5O5
Molecular Weight453.84 g/mol
Exact Mass453.08
IUPAC Name2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16ClN5O5/c22-21-23-12-17(27(30)31)18(25-21)24-13-6-8-14(9-7-13)32-11-3-10-26-19(28)15-4-1-2-5-16(15)20(26)29/h1-2,4-9,12H,3,10-11H2,(H,23,24,25)
InChIKeyWZCZYPBDWFFWHV-UHFFFAOYSA-N
XLogP3.85
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 89428713
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 142478716
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid
CID 123847132
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione (CID 121400792) is 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is WZCZYPBDWFFWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O5/c22-21-23-12-17(27(30)31)18(25-21)24-13-6-8-14(9-7-13)32-11-3-10-26-19(28)15-4-1-2-5-16(15)20(26)29/h1-2,4-9,12H,3,10-11H2,(H,23,24,25).
What are the key properties of 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 453.84 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 121400792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).