2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate

C17H14ClF2N3O3 — CID 159028152

IUPAC2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1N.O=c1[nH]c(CCl)nc2ccc(F)cc12
InChIInChI=1S/C9H6ClFN2O.C8H8FNO2/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8;1-12-8(11)6-4-5(9)2-3-7(6)10/h1-3H,4H2,(H,12,13,14);2-4H,10H2,1H3
InChIKeyJUNPHSALQJHRTK-UHFFFAOYSA-N
MW381.77 g/mol
LogP3.00
Rot. Bonds2

About 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate

2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate (PubChem CID 159028152) has the molecular formula C17H14ClF2N3O3 and a molecular weight of 381.77 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate
PubChem CID159028152
Molecular FormulaC17H14ClF2N3O3
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Name2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1N.O=c1[nH]c(CCl)nc2ccc(F)cc12
InChIInChI=1S/C9H6ClFN2O.C8H8FNO2/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8;1-12-8(11)6-4-5(9)2-3-7(6)10/h1-3H,4H2,(H,12,13,14);2-4H,10H2,1H3
InChIKeyJUNPHSALQJHRTK-UHFFFAOYSA-N
XLogP3.00
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate?
The IUPAC name of 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate (CID 159028152) is 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate is COC(=O)c1cc(F)ccc1N.O=c1[nH]c(CCl)nc2ccc(F)cc12.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate?
The InChIKey is JUNPHSALQJHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2O.C8H8FNO2/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8;1-12-8(11)6-4-5(9)2-3-7(6)10/h1-3H,4H2,(H,12,13,14);2-4H,10H2,1H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate?
2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate has a molecular weight of 381.77 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate is sourced from PubChem (CID 159028152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).