7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

C15H13ClFN5O3 — CID 91344259

IUPAC7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3[N+](=O)[O-])c2c(O)n1CCF
InChIInChI=1S/C15H13ClFN5O3/c1-8-9-3-2-4-10(12(9)14(23)21(8)6-5-17)19-13-11(22(24)25)7-18-15(16)20-13/h2-4,7,23H,5-6H2,1H3,(H,18,19,20)
InChIKeyTYWRVZJWIHBMGU-UHFFFAOYSA-N
MW365.75 g/mol
LogP3.72
Rot. Bonds5

About 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol

7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (PubChem CID 91344259) has the molecular formula C15H13ClFN5O3 and a molecular weight of 365.75 g/mol. Its IUPAC name is 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.

Molecular Properties

Compound Name7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
PubChem CID91344259
Molecular FormulaC15H13ClFN5O3
Molecular Weight365.75 g/mol
Exact Mass365.07
IUPAC Name7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
SMILESCc1c2cccc(Nc3nc(Cl)ncc3[N+](=O)[O-])c2c(O)n1CCF
InChIInChI=1S/C15H13ClFN5O3/c1-8-9-3-2-4-10(12(9)14(23)21(8)6-5-17)19-13-11(22(24)25)7-18-15(16)20-13/h2-4,7,23H,5-6H2,1H3,(H,18,19,20)
InChIKeyTYWRVZJWIHBMGU-UHFFFAOYSA-N
XLogP3.72
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.75
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The IUPAC name of 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol (CID 91344259) is 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol.
What is the SMILES notation for 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The canonical SMILES for 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is Cc1c2cccc(Nc3nc(Cl)ncc3[N+](=O)[O-])c2c(O)n1CCF.
What is the InChIKey of 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
The InChIKey is TYWRVZJWIHBMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O3/c1-8-9-3-2-4-10(12(9)14(23)21(8)6-5-17)19-13-11(22(24)25)7-18-15(16)20-13/h2-4,7,23H,5-6H2,1H3,(H,18,19,20).
What are the key properties of 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol?
7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol has a molecular weight of 365.75 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol is sourced from PubChem (CID 91344259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).