5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine

C17H12ClN5O2 — CID 167407850

IUPAC5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESO=[N+]([O-])c1cc(C2CC2c2cnc(-c3ncccn3)nc2)ccc1Cl
InChIInChI=1S/C17H12ClN5O2/c18-14-3-2-10(6-15(14)23(24)25)12-7-13(12)11-8-21-17(22-9-11)16-19-4-1-5-20-16/h1-6,8-9,12-13H,7H2
InChIKeyOUXWIQQGTNFTSE-UHFFFAOYSA-N
MW353.77 g/mol
LogP3.77
Rot. Bonds4

About 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine

5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 167407850) has the molecular formula C17H12ClN5O2 and a molecular weight of 353.77 g/mol. Its IUPAC name is 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID167407850
Molecular FormulaC17H12ClN5O2
Molecular Weight353.77 g/mol
Exact Mass353.07
IUPAC Name5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESO=[N+]([O-])c1cc(C2CC2c2cnc(-c3ncccn3)nc2)ccc1Cl
InChIInChI=1S/C17H12ClN5O2/c18-14-3-2-10(6-15(14)23(24)25)12-7-13(12)11-8-21-17(22-9-11)16-19-4-1-5-20-16/h1-6,8-9,12-13H,7H2
InChIKeyOUXWIQQGTNFTSE-UHFFFAOYSA-N
XLogP3.77
TPSA94.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
7-(4-chloro-3-nitrophenyl)-7H-furo[3,4-b]pyridin-5-one
CID 70069519
4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
CID 3113449
(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
2-chloro-4-cyclopropyl-5-nitropyridine
CID 168888744
5-(4-chloro-3-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 175694917
2-chloro-5-(1,3-dioxolan-2-yl)-3-nitropyridine
CID 118585912
5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine
CID 87320161
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568
4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
CID 90588939

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine (CID 167407850) is 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine is O=[N+]([O-])c1cc(C2CC2c2cnc(-c3ncccn3)nc2)ccc1Cl.
What is the InChIKey of 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is OUXWIQQGTNFTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2/c18-14-3-2-10(6-15(14)23(24)25)12-7-13(12)11-8-21-17(22-9-11)16-19-4-1-5-20-16/h1-6,8-9,12-13H,7H2.
What are the key properties of 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 353.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3-nitrophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 167407850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).